7-[(4-chlorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-5-hydroxy-4H-chromen-4-one

• ChemBase ID: 193686
• Molecular Formular: C24H19ClO6
• Molecular Mass: 438.85706
• Monoisotopic Mass: 438.08701601
• SMILES: c1(=O)c2c(occ1c1cc(c(cc1)OC)OC)cc(cc2O)OCc1ccc(Cl)cc1
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)c(O)cc(c2)OCc1ccc(cc1)Cl
• InChI: InChI=1S/C24H19ClO6/c1-28-20-8-5-15(9-21(20)29-2)18-13-31-22-11-17(10-19(26)23(22)24(18)27)30-12-14-3-6-16(25)7-4-14/h3-11,13,26H,12H2,1-2H3
• InChIKey: LHCWCFLQWDNOEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-chlorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-5-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 7-[(4-chlorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-5-hydroxychromen-4-one

Database IDs

• PubChem SID: 164249596
• PubChem CID: 5522469

CALCULATED PROPERTIES

• Acid pKa: 8.521996
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.539098
• LogD (pH = 7.4): 5.508158
• Log P: 5.539507
• Molar Refractivity: 116.5281 cm^3
• Polarizability: 44.902756 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds