3-(3,4-dimethoxyphenyl)-6-hydroxy-4-methyl-2H-chromen-2-one
Basic information
- CAS
720674-26-0- Standard SMILES
COc1ccc(-c2c(C)c3cc(O)ccc3oc2=O)cc1OC- InChIKey
XVUGUSLJPOBMDX-UHFFFAOYSA-N- Molecular formula
- C18H16O5
- Average molar mass
- 312.3 g/mol
- Monoisotopic mass
- 312.09977361
Names & identifiers
- Preferred name
- 3-(3,4-dimethoxyphenyl)-6-hydroxy-4-methyl-2H-chromen-2-one
- IUPAC
- 3-(3,4-dimethoxyphenyl)-6-hydroxy-4-methylchromen-2-one
- English name
- 3-(3,4-dimethoxyphenyl)-6-hydroxy-4-methyl-2H-chromen-2-one
- Molecular formula
- C18H16O5
- Molecular weight
- 312.32
Names & synonyms
3-(3,4-dimethoxyphenyl)-6-hydroxy-4-methyl-2H-chromen-2-one720674-26-03-(3,4-dimethoxyphenyl)-6-hydroxy-4-methylchromen-2-oneMLS001167044SCHEMBL5423277CHEMBL1361055XVUGUSLJPOBMDX-UHFFFAOYSA-NDTXSID601369617HMS2959A18SBB042220STK788097AKOS000270928
Show more names
2H-1-Benzopyran-2-one, 3-(3,4-dimethoxyphenyl)-6-hydroxy-4-methyl-
NCGC00317784-01SMR000641347ST066903CS-0279786EN300-36423AB00859274-06SR-01000018018SR-01000018018-1
Database identifiers
- CAS
720674-26-0- PubChem CID
- 688767
- DTXSID
DTXSID601369617- ChEMBL
CHEMBL1361055
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
- 23
- Formal charge
- 0
- Complexity
- 486
Physicochemical properties
- Boiling point
- 531.5 · 531.5±50.0 °C(Predicted)
- Density
- 1.281 · 1.281±0.06 g/cm3(Predicted)
- pka
- 8.89 · 8.89±0.20(Predicted)
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Compound notes
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