3,4'-Dimethoxyflavone
Basic information
- CAS
78933-14-9- Standard SMILES
COc1ccc(-c2oc3ccccc3c(=O)c2OC)cc1- InChIKey
AFIUIJXKXMMNCK-UHFFFAOYSA-N- Molecular formula
- C17H14O4
- Average molar mass
- 282.29 g/mol
- Monoisotopic mass
- 282.08920892
Overview
3-methoxy-2-(4-methoxyphenyl)-1-benzopyran-4-one is an ether and a member of flavonoids.
Names & identifiers
- Preferred name
- 3,4'-Dimethoxyflavone
- IUPAC
- 3-methoxy-2-(4-methoxyphenyl)chromen-4-one
- English name
- 3-Methoxy-2-(4-methoxyphenyl)- 4H-1-benzopyran-4-one
- Molecular formula
- C17H14O4
- Molecular weight
- 282.29
Names & synonyms
3,4'-dimethoxyflavone78933-14-93-methoxy-2-(4-methoxyphenyl)chromen-4-oneST0576454H-1-Benzopyran-4-one, 3-methoxy-2-(4-methoxyphenyl)-CHEMBL24201023-Methoxy-2-(4-methoxyphenyl)-4H-chromen-4-oneKBio1_001539SpecPlus_000499DivK1c_0065953-4'-DIMETHOXYFLAVONESCHEMBL4650702
Show more names
3,4’-Dimethoxyflavone3-Methoxy-2-(4-methoxyphenyl)- 4H-1-benzopyran-4-one
CHEBI:93982DTXSID70350943AFIUIJXKXMMNCK-UHFFFAOYSA-NBDBM50439858AKOS002353661CCG-214360PD001608SR-05000002530
Database identifiers
- CAS
78933-14-9- PubChem CID
- 688666
- DTXSID
DTXSID70350943- ChEMBL
CHEMBL2420102- ChEBI
CHEBI:93982
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 421
Experimental & physicochemical properties
Collision Cross Section
159.1 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
153.87 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 95 · 95-96 °C
- Boiling point
- 440.7 · 440.7±45.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: 3-methoxy-2-(4-methoxyphenyl)-1-benzopyran-4-one is an ether and a member of flavonoids.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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