(3Z)-5-methyl-3-{[5-(4-methylphenyl)furan-2-yl]methylidene}-2,3-dihydrofuran-2-one

• ChemBase ID: 181279
• Molecular Formular: C17H14O3
• Molecular Mass: 266.29126
• Monoisotopic Mass: 266.09429431
• SMILES: C\1(=C/c2oc(cc2)c2ccc(cc2)C)/C(=O)OC(=C1)C
• Canonical SMILES: CC1=C/C(=C/c2ccc(o2)c2ccc(cc2)C)/C(=O)O1
• InChI: InChI=1S/C17H14O3/c1-11-3-5-13(6-4-11)16-8-7-15(20-16)10-14-9-12(2)19-17(14)18/h3-10H,1-2H3/b14-10-
• InChIKey: ROYAQYCRHNHZPY-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-5-methyl-3-{[5-(4-methylphenyl)furan-2-yl]methylidene}-2,3-dihydrofuran-2-one
• IUPAC Traditional name: (3Z)-5-methyl-3-{[5-(4-methylphenyl)furan-2-yl]methylidene}furan-2-one

Database IDs

• PubChem SID: 164237189
• PubChem CID: 689410

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6625443
• LogD (pH = 7.4): 3.6625443
• Log P: 3.6625443
• Molar Refractivity: 78.8125 cm^3
• Polarizability: 30.60329 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds