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

• ChemBase ID: 58779
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: c1ccc2c(c1)C(=O)C(C2=O)c1ccc(c(c1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H14O4/c1-20-13-8-7-10(9-14(13)21-2)15-16(18)11-5-3-4-6-12(11)17(15)19/h3-9,15H,1-2H3
• InChIKey: ABMVPHQMDUVUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-2H-indene-1,3-dione
• Synonyms: 2-(3,4-Dimethoxyphenyl)-1H-indene-1,3(2H)-dione

Database IDs

• MDL Number: MFCD00129490
• PubChem SID: 162063542
• PubChem CID: 310608

CALCULATED PROPERTIES

• Acid pKa: 4.0126963
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0726937
• LogD (pH = 7.4): -0.41672507
• Log P: 2.5655627
• Molar Refractivity: 78.1599 cm^3
• Polarizability: 29.856386 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false