(3E)-5-butyl-3-{[5-(2-methoxyphenyl)furan-2-yl]methylidene}-2,3-dihydrofuran-2-one

• ChemBase ID: 198588
• Molecular Formular: C20H20O4
• Molecular Mass: 324.3704
• Monoisotopic Mass: 324.13615912
• SMILES: C\1(=C\c2oc(c3c(OC)cccc3)cc2)/C(=O)OC(=C1)CCCC
• Canonical SMILES: CCCCC1=C/C(=C\c2ccc(o2)c2ccccc2OC)/C(=O)O1
• InChI: InChI=1S/C20H20O4/c1-3-4-7-15-12-14(20(21)24-15)13-16-10-11-19(23-16)17-8-5-6-9-18(17)22-2/h5-6,8-13H,3-4,7H2,1-2H3/b14-13+
• InChIKey: HYWAOHXMXASPBV-BUHFOSPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-5-butyl-3-{[5-(2-methoxyphenyl)furan-2-yl]methylidene}-2,3-dihydrofuran-2-one
• IUPAC Traditional name: (3E)-5-butyl-3-{[5-(2-methoxyphenyl)furan-2-yl]methylidene}furan-2-one

Database IDs

• PubChem SID: 164254498
• PubChem CID: 1752879

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.4031115
• LogD (pH = 7.4): 4.4031115
• Log P: 4.4031115
• Molar Refractivity: 93.9605 cm^3
• Polarizability: 36.875797 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds