(2Z)-1,3-dioxo-2-(phenylmethylidene)-2,3-dihydro-1H-indene-5-carboxylic acid

• ChemBase ID: 311789
• Molecular Formular: C17H10O4
• Molecular Mass: 278.2589
• Monoisotopic Mass: 278.0579088
• SMILES: C\1(=C/c2ccccc2)/C(=O)c2c(C1=O)ccc(c2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)C(=O)/C(=C\c1ccccc1)/C2=O
• InChI: InChI=1S/C17H10O4/c18-15-12-7-6-11(17(20)21)9-13(12)16(19)14(15)8-10-4-2-1-3-5-10/h1-9H,(H,20,21)/b14-8-
• InChIKey: KAAZONMQZCIBTC-ZSOIEALJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-1,3-dioxo-2-(phenylmethylidene)-2,3-dihydro-1H-indene-5-carboxylic acid
• IUPAC Traditional name: (2Z)-1,3-dioxo-2-(phenylmethylidene)indene-5-carboxylic acid
• Synonyms: (2Z)-2-benzylidene-1,3-dioxoindane-5-carboxylic acid

Database IDs

• CAS Number: 40462-12-2
• MDL Number: MFCD03066704

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0108879
• LogD (pH = 7.4): -0.4304489
• Log P: 2.9161446
• Molar Refractivity: 77.9666 cm^3
• Polarizability: 28.820765 Å^3
• Polar Surface Area: 71.44 Å^2