4-methyl-7-[(3,4,5-trimethoxyphenyl)methoxy]-2H-chromen-2-one

• ChemBase ID: 189204
• Molecular Formular: C20H20O6
• Molecular Mass: 356.3692
• Monoisotopic Mass: 356.12598836
• SMILES: c12oc(=O)cc(c1ccc(c2)OCc1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1cc(COc2ccc3c(c2)oc(=O)cc3C)cc(c1OC)OC
• InChI: InChI=1S/C20H20O6/c1-12-7-19(21)26-16-10-14(5-6-15(12)16)25-11-13-8-17(22-2)20(24-4)18(9-13)23-3/h5-10H,11H2,1-4H3
• InChIKey: XLEVHHBSSLPINR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-[(3,4,5-trimethoxyphenyl)methoxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one

Database IDs

• PubChem SID: 164245114
• PubChem CID: 1325673

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1765423
• LogD (pH = 7.4): 3.1765423
• Log P: 3.1765423
• Molar Refractivity: 96.296 cm^3
• Polarizability: 37.216564 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds