2-(4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)benzoic acid

• ChemBase ID: 198499
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: C1(Oc2c(C(=O)C1)cccc2)c1c(C(=O)O)cccc1
• Canonical SMILES: O=C1CC(Oc2c1cccc2)c1ccccc1C(=O)O
• InChI: InChI=1S/C16H12O4/c17-13-9-15(20-14-8-4-3-7-12(13)14)10-5-1-2-6-11(10)16(18)19/h1-8,15H,9H2,(H,18,19)
• InChIKey: YPIAPKNOWLEZNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)benzoic acid
• IUPAC Traditional name: 2-(4-oxo-2,3-dihydro-1-benzopyran-2-yl)benzoic acid

Database IDs

• PubChem SID: 164254409
• PubChem CID: 3835962

CALCULATED PROPERTIES

• Acid pKa: 3.6858025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9408647
• LogD (pH = 7.4): -0.5577507
• Log P: 2.753387
• Molar Refractivity: 72.6033 cm^3
• Polarizability: 27.774345 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds