(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 227508
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: C\1(=C/c2cc3c(OCO3)cc2)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C/c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C19H16O5/c1-21-16-8-12-7-13(19(20)14(12)9-17(16)22-2)5-11-3-4-15-18(6-11)24-10-23-15/h3-6,8-9H,7,10H2,1-2H3/b13-5-
• InChIKey: PFUZNTHLZXFXIN-ACAGNQJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-5,6-dimethoxy-3H-inden-1-one

Database IDs

• PubChem SID: 164283418
• PubChem CID: 71754638

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1988935
• LogD (pH = 7.4): 3.1988935
• Log P: 3.1988935
• Molar Refractivity: 88.5654 cm^3
• Polarizability: 33.946045 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds