4-(4-methoxyphenyl)-8-methyl-7-[2-oxo-2-(4-phenylphenyl)ethoxy]-2H-chromen-2-one

• ChemBase ID: 195260
• Molecular Formular: C31H24O5
• Molecular Mass: 476.51926
• Monoisotopic Mass: 476.16237387
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C31H24O5/c1-20-29(35-19-28(32)24-10-8-22(9-11-24)21-6-4-3-5-7-21)17-16-26-27(18-30(33)36-31(20)26)23-12-14-25(34-2)15-13-23/h3-18H,19H2,1-2H3
• InChIKey: ZXCXNYQEWNLAGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-8-methyl-7-[2-oxo-2-(4-phenylphenyl)ethoxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-(4-methoxyphenyl)-8-methyl-7-[2-oxo-2-(4-phenylphenyl)ethoxy]chromen-2-one

Database IDs

• PubChem SID: 164251170
• PubChem CID: 1748588

CALCULATED PROPERTIES

• Acid pKa: 16.68373
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.2940845
• LogD (pH = 7.4): 6.2940845
• Log P: 6.2940845
• Molar Refractivity: 148.1068 cm^3
• Polarizability: 54.549854 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds