3-(3,4-dimethoxyphenyl)-2-methyl-7-[(4-methylphenyl)methoxy]-4H-chromen-4-one

• ChemBase ID: 198038
• Molecular Formular: C26H24O5
• Molecular Mass: 416.46576
• Monoisotopic Mass: 416.16237387
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1ccc(cc1)C)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OCc1ccc(cc1)C
• InChI: InChI=1S/C26H24O5/c1-16-5-7-18(8-6-16)15-30-20-10-11-21-23(14-20)31-17(2)25(26(21)27)19-9-12-22(28-3)24(13-19)29-4/h5-14H,15H2,1-4H3
• InChIKey: VFOUMXCASJFNBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253948
• PubChem CID: 1752272

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.3045216
• LogD (pH = 7.4): 5.3045216
• Log P: 5.3045216
• Molar Refractivity: 120.6027 cm^3
• Polarizability: 46.015926 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