2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl benzoate

• ChemBase ID: 194688
• Molecular Formular: C23H16O4
• Molecular Mass: 356.37074
• Monoisotopic Mass: 356.10485899
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1ccccc1)cc2)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Oc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C
• InChI: InChI=1S/C23H16O4/c1-15-21(16-8-4-2-5-9-16)22(24)19-13-12-18(14-20(19)26-15)27-23(25)17-10-6-3-7-11-17/h2-14H,1H3
• InChIKey: NZZHBBWIOYTNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl benzoate
• IUPAC Traditional name: 2-methyl-4-oxo-3-phenylchromen-7-yl benzoate

Database IDs

• PubChem SID: 164250598
• PubChem CID: 1522866

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2010765
• LogD (pH = 7.4): 5.2010765
• Log P: 5.2010765
• Molar Refractivity: 103.3622 cm^3
• Polarizability: 39.260708 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds