2-(4-methoxybenzoyl)-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 74650
• Molecular Formular: C17H12O4
• Molecular Mass: 280.27478
• Monoisotopic Mass: 280.07355886
• SMILES: O=C1c2c(cccc2)C(=O)C1C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)C1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H12O4/c1-21-11-8-6-10(7-9-11)15(18)14-16(19)12-4-2-3-5-13(12)17(14)20/h2-9,14H,1H3
• InChIKey: NJSFXAKMNPVRCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxybenzoyl)-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: 2-(4-methoxybenzoyl)-2H-indene-1,3-dione
• Synonyms: 2-(4-Methoxybenzoyl)indan-1,3-dione 98%

Database IDs

• MDL Number: MFCD00129403
• PubChem SID: 162039569
• PubChem CID: 2736722

CALCULATED PROPERTIES

• Acid pKa: -13.52827
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.43617272
• LogD (pH = 7.4): 0.43617272
• Log P: 2.5353618
• Molar Refractivity: 77.136 cm^3
• Polarizability: 29.236013 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant