2-oxo-4-phenyl-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid

• ChemBase ID: 163762
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: c1cc(cc2c1OC(=O)CC2c1ccccc1)C(=O)O
• Canonical SMILES: O=C1Oc2ccc(cc2C(C1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H12O4/c17-15-9-12(10-4-2-1-3-5-10)13-8-11(16(18)19)6-7-14(13)20-15/h1-8,12H,9H2,(H,18,19)
• InChIKey: HFIYMVVVMUZHSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-phenyl-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid
• IUPAC Traditional name: 2-oxo-4-phenyl-3,4-dihydro-1-benzopyran-6-carboxylic acid
• Synonyms: 3,4-Dihydro-2-oxo-4-phenyl-2H-1-benzopyran-6-carboxylic Acid; 6-Carboxyl-4-phenyl-3,4-dihydrocoumarin

Database IDs

• CAS Number: 356782-33-7
• PubChem SID: 162257897
• PubChem CID: 9900056

CALCULATED PROPERTIES

• Acid pKa: 4.2052245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6508331
• LogD (pH = 7.4): -0.06531944
• Log P: 2.9645755
• Molar Refractivity: 72.3551 cm^3
• Polarizability: 27.788275 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: Off-White Solid