(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-1,3-dioxo-2,3-dihydro-1H-indene-5-carboxylic acid

• ChemBase ID: 192757
• Molecular Formular: C19H14O6
• Molecular Mass: 338.31086
• Monoisotopic Mass: 338.07903817
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(C1=O)ccc(c2)C(=O)O
• Canonical SMILES: COc1ccc(cc1OC)/C=C/1\C(=O)c2c(C1=O)cc(cc2)C(=O)O
• InChI: InChI=1S/C19H14O6/c1-24-15-6-3-10(8-16(15)25-2)7-14-17(20)12-5-4-11(19(22)23)9-13(12)18(14)21/h3-9H,1-2H3,(H,22,23)/b14-7+
• InChIKey: YGGQSFAKSUYDMP-VGOFMYFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-1,3-dioxo-2,3-dihydro-1H-indene-5-carboxylic acid
• IUPAC Traditional name: (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-1,3-dioxoindene-5-carboxylic acid

Database IDs

• PubChem SID: 164248667
• PubChem CID: 741767

CALCULATED PROPERTIES

• Acid pKa: 3.5897357
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.69554424
• LogD (pH = 7.4): -0.74579185
• Log P: 2.600802
• Molar Refractivity: 90.893 cm^3
• Polarizability: 33.8931 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds