2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-2-phenylacetic acid

• ChemBase ID: 192310
• Molecular Formular: C23H16O5
• Molecular Mass: 372.37014
• Monoisotopic Mass: 372.09977361
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)O)c1ccccc1)cc2)c1ccccc1
• Canonical SMILES: O=c1oc2cc(ccc2c(c1)c1ccccc1)OC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C23H16O5/c24-21-14-19(15-7-3-1-4-8-15)18-12-11-17(13-20(18)28-21)27-22(23(25)26)16-9-5-2-6-10-16/h1-14,22H,(H,25,26)
• InChIKey: HARVQWZXNSNBQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-2-phenylacetic acid
• IUPAC Traditional name: [(2-oxo-4-phenylchromen-7-yl)oxy](phenyl)acetic acid

Database IDs

• PubChem SID: 164248220
• PubChem CID: 2895005

CALCULATED PROPERTIES

• Acid pKa: 3.1508536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1499794
• LogD (pH = 7.4): 1.0196052
• Log P: 4.4732995
• Molar Refractivity: 112.007 cm^3
• Polarizability: 39.73813 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds