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

• ChemBase ID: 227627
• Molecular Formular: C20H20O5
• Molecular Mass: 340.3698
• Monoisotopic Mass: 340.13107374
• SMILES: C\1(=C/c2cc(c(cc2)OC)OC)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)/C=C\1/Cc2c(C1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H20O5/c1-22-16-6-5-12(8-17(16)23-2)7-14-9-13-10-18(24-3)19(25-4)11-15(13)20(14)21/h5-8,10-11H,9H2,1-4H3/b14-7-
• InChIKey: YOMNDBPQAYZBOD-AUWJEWJLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283537
• PubChem CID: 71754749

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: 36.51249 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