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

• ChemBase ID: 227354
• Molecular Formular: C21H22O6
• Molecular Mass: 370.39578
• Monoisotopic Mass: 370.14163842
• SMILES: C\1(=C/c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1c(OC)ccc(c1OC)/C=C\1/Cc2c(C1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H22O6/c1-23-16-7-6-12(20(26-4)21(16)27-5)8-14-9-13-10-17(24-2)18(25-3)11-15(13)19(14)22/h6-8,10-11H,9H2,1-5H3/b14-8-
• InChIKey: KLDCRAOJJFKMSN-ZSOIEALJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283264
• PubChem CID: 71754484

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1026464
• LogD (pH = 7.4): 3.1026464
• Log P: 3.1026464
• Molar Refractivity: 102.1881 cm^3
• Polarizability: 39.04397 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds