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

• ChemBase ID: 200948
• Molecular Formular: C20H20O3
• Molecular Mass: 308.371
• Monoisotopic Mass: 308.1412445
• SMILES: C\1(=C/c2oc(cc2)c2ccc(cc2)C)/C(=O)OC(=C1)CC(C)C
• Canonical SMILES: CC(CC1=C/C(=C/c2ccc(o2)c2ccc(cc2)C)/C(=O)O1)C
• InChI: InChI=1S/C20H20O3/c1-13(2)10-18-12-16(20(21)23-18)11-17-8-9-19(22-17)15-6-4-14(3)5-7-15/h4-9,11-13H,10H2,1-3H3/b16-11-
• InChIKey: GPCNZIINKZZLKJ-WJDWOHSUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256858
• PubChem CID: 1806029

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9166546
• LogD (pH = 7.4): 4.9166546
• Log P: 4.9166546
• Molar Refractivity: 92.4861 cm^3
• Polarizability: 36.140976 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds