2-[(2-hydroxyphenyl)methylidene]-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 79397
• Molecular Formular: C16H10O3
• Molecular Mass: 250.2488
• Monoisotopic Mass: 250.06299418
• SMILES: O=C1/C(=C\c2c(cccc2)O)/C(=O)c2c1cccc2
• Canonical SMILES: Oc1ccccc1/C=C/1\C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C16H10O3/c17-14-8-4-1-5-10(14)9-13-15(18)11-6-2-3-7-12(11)16(13)19/h1-9,17H
• InChIKey: XKBWDZLGDIYHGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyphenyl)methylidene]-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: 2-[(2-hydroxyphenyl)methylidene]indene-1,3-dione
• Synonyms: 2-(2-hydroxybenzylidene)indane-1,3-dione

Database IDs

• MDL Number: MFCD00097795
• PubChem SID: 162044160
• PubChem CID: 2775045

CALCULATED PROPERTIES

• Acid pKa: 8.327489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9543548
• LogD (pH = 7.4): 2.906804
• Log P: 2.9549963
• Molar Refractivity: 72.6913 cm^3
• Polarizability: 27.095428 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true