3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid

• ChemBase ID: 120058
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)CCC(=O)O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCc1cc2c(cc1O)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C18H14O5/c19-15-10-16-14(8-12(15)6-7-17(20)21)13(9-18(22)23-16)11-4-2-1-3-5-11/h1-5,8-10,19H,6-7H2,(H,20,21)
• InChIKey: ANHFSWPHLAPWBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid
• IUPAC Traditional name: 3-(7-hydroxy-2-oxo-4-phenylchromen-6-yl)propanoic acid
• Synonyms: 3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid

Database IDs

• PubChem SID: 162214411
• PubChem CID: 39878531

CALCULATED PROPERTIES

• Acid pKa: 3.653643
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1480527
• LogD (pH = 7.4): -0.55390745
• Log P: 2.9953098
• Molar Refractivity: 92.9908 cm^3
• Polarizability: 31.934975 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds