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

• ChemBase ID: 228095
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: C\1(=C/c2occc2)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C/c1ccco1)/C2=O
• InChI: InChI=1S/C16H14O4/c1-18-14-8-10-6-11(7-12-4-3-5-20-12)16(17)13(10)9-15(14)19-2/h3-5,7-9H,6H2,1-2H3/b11-7-
• InChIKey: MABJYIKLHGSPFL-XFFZJAGNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284005
• PubChem CID: 71755212

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6359067
• LogD (pH = 7.4): 2.6359067
• Log P: 2.6359067
• Molar Refractivity: 75.1894 cm^3
• Polarizability: 28.349098 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds