(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 227781
• Molecular Formular: C20H20O5
• Molecular Mass: 340.3698
• Monoisotopic Mass: 340.13107374
• SMILES: C\1(=C/c2c(cc(cc2)OC)OC)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)/C=C\1/Cc2c(C1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H20O5/c1-22-15-6-5-12(17(10-15)23-2)7-14-8-13-9-18(24-3)19(25-4)11-16(13)20(14)21/h5-7,9-11H,8H2,1-4H3/b14-7-
• InChIKey: LLZIZOPPGQQJQL-AUWJEWJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one

Database IDs

• PubChem SID: 164283691
• PubChem CID: 71754901

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2603176
• LogD (pH = 7.4): 3.2603176
• Log P: 3.2603176
• Molar Refractivity: 95.7249 cm^3
• Polarizability: 36.512447 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds