6-chloro-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-4-phenyl-2H-chromen-2-one

• ChemBase ID: 187025
• Molecular Formular: C24H17ClO4
• Molecular Mass: 404.84238
• Monoisotopic Mass: 404.0815367
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)c1ccccc1)C)c(c2)Cl)c1ccccc1
• Canonical SMILES: O=c1oc2cc(OC(C(=O)c3ccccc3)C)c(cc2c(c1)c1ccccc1)Cl
• InChI: InChI=1S/C24H17ClO4/c1-15(24(27)17-10-6-3-7-11-17)28-22-14-21-19(12-20(22)25)18(13-23(26)29-21)16-8-4-2-5-9-16/h2-15H,1H3
• InChIKey: GYMMHQDFFIJDGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164242935
• PubChem CID: 4316302

CALCULATED PROPERTIES

• Polarizability: 43.007935 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: 16.886023
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.463918
• LogD (pH = 7.4): 5.463918
• Log P: 5.463918
• Molar Refractivity: 120.7649 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds