3-(3,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxy]-4H-chromen-4-one

• ChemBase ID: 196642
• Molecular Formular: C25H22O5
• Molecular Mass: 402.43918
• Monoisotopic Mass: 402.1467238
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1ccc(cc1)C)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2)OCc1ccc(cc1)C
• InChI: InChI=1S/C25H22O5/c1-16-4-6-17(7-5-16)14-29-19-9-10-20-23(13-19)30-15-21(25(20)26)18-8-11-22(27-2)24(12-18)28-3/h4-13,15H,14H2,1-3H3
• InChIKey: RBNIXMYSRAKKBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxy]-4H-chromen-4-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one

Database IDs

• PubChem SID: 164252552
• PubChem CID: 1522957

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.102449
• LogD (pH = 7.4): 5.102449
• Log P: 5.102449
• Molar Refractivity: 114.7836 cm^3
• Polarizability: 44.1738 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds