7-[1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]-4-methyl-2H-chromen-2-one

• ChemBase ID: 195367
• Molecular Formular: C24H17ClO4
• Molecular Mass: 404.84238
• Monoisotopic Mass: 404.0815367
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)c1ccccc1)c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)C(C(=O)c1ccccc1)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C24H17ClO4/c1-15-13-22(26)29-21-14-19(11-12-20(15)21)28-24(17-7-9-18(25)10-8-17)23(27)16-5-3-2-4-6-16/h2-14,24H,1H3
• InChIKey: SECZDKFOYSBARB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]-4-methylchromen-2-one

Database IDs

• PubChem SID: 164251277
• PubChem CID: 2948642

CALCULATED PROPERTIES

• Acid pKa: 14.605178
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.697779
• LogD (pH = 7.4): 5.697779
• Log P: 5.697779
• Molar Refractivity: 111.3582 cm^3
• Polarizability: 42.98989 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds