2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 90335
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: O=C1/C(=C\c2cc(c(c(c2)OC)O)OC)/C(=O)c2ccccc12
• Canonical SMILES: COc1cc(/C=C/2\C(=O)c3c(C2=O)cccc3)cc(c1O)OC
• InChI: InChI=1S/C18H14O5/c1-22-14-8-10(9-15(23-2)18(14)21)7-13-16(19)11-5-3-4-6-12(11)17(13)20/h3-9,21H,1-2H3
• InChIKey: OSMKJFXGYOOPLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]indene-1,3-dione
• Synonyms: 2-[(3,5-Dimethoxy-4-hydroxyphenyl)methylene]-1H-indene-1,3(2H)-dione; 2-(3,5-Dimethoxy-4-hydroxybenzylidene)-1H-indene-1,3(2H)-dione

Database IDs

• PubChem SID: 162104761
• PubChem CID: 4052837

CALCULATED PROPERTIES

• Acid pKa: 8.408321
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6391218
• LogD (pH = 7.4): 2.5993252
• Log P: 2.6396537
• Molar Refractivity: 85.6177 cm^3
• Polarizability: 32.145348 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant