2,3-Dihydro-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Basic information
- CAS
102101-05-3- Standard SMILES
COc1ccc(C2CC(=O)c3c(O)cc(OC)cc3O2)cc1- InChIKey
CKEXCBVNKRHAMX-UHFFFAOYSA-N- Molecular formula
- C17H16O5
- Average molar mass
- 300.3 g/mol
- Monoisotopic mass
- 300.09977361
Overview
5-hydroxy-4',7-dimethoxyflavanone is a dimethoxyflavanone that is naringenin in which the hydroxy groups at positions 4' and 7 are replaced by methoxy groups. It has a role as a plant growth retardant and a plant metabolite. It is a member of 4'-methoxyflavanones, a dimethoxyflavanone and a monohydroxyflavanone. It is functionally related to a naringenin.
Names & identifiers
- Preferred name
- 2,3-Dihydro-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
- IUPAC
- 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
- English name
- 4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-
- Molecular formula
- C17H16O5
- Molecular weight
- 300.31
Names & synonyms
102101-05-3RefChem:4423502,3-Dihydro-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one112-593-45-Hydroxy-4',7-dimethoxyflavanone5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-oneNaringenin 7,4'-dimethyl ether13238-06-7NSC2716355-Hydroxy-2,3-dihydro-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one4,7-Di-O-methylnaringeninNaringenin 4',7-dimethylether
Show more names
4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-
CHEMBL462909orb3141676SCHEMBL16710295CHEBI:157737CKEXCBVNKRHAMX-UHFFFAOYSA-N5-hydroxy-7,4'-dimethoxyflavanone7,4'-Dimethoxy-5-hydroxyflavanoneFLAVONE B646854K029
Database identifiers
- CAS
102101-05-3
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 65 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 391
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavanones [PK1214]
Physicochemical properties
- Melting point
- 119 · 119-120 °C(Solv: ethanol (64-17-5))
- Boiling point
- 524.4 · 524.4±50.0 °C(Predicted)
- Density
- 1.281 · 1.281±0.06 g/cm3(Predicted)
- pka
- 7.4 · 7.40±0.40(Predicted)
- form
- solid
- InChI
- 1S/C17H16O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-8,15,18H,9H2,1-2H3
- InChIKey
- CKEXCBVNKRHAMX-UHFFFAOYSA-N
- SMILES
- O=C1CC(C2=CC=C(OC)C=C2)OC3=C1C(O)=CC(OC)=C3
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Additional notes
DefinitionChEBI: 5-hydroxy-4',7-dimethoxyflavanone is a dimethoxyflavanone that is naringenin in which the hydroxy groups at positions 4' and 7 are replaced by methoxy groups. It has a role as a plant metabolite. It is a member of 4'-methoxyflavanones, a dimethoxyflavanone and a monohydroxyflavanone. It is functionally related to a naringenin.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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