(2Z)-6-[(3-methylbut-2-en-1-yl)oxy]-2-[(2E)-3-phenylprop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 198724
• Molecular Formular: C22H20O3
• Molecular Mass: 332.3924
• Monoisotopic Mass: 332.1412445
• SMILES: c12c(O/C(=C\C=C\c3ccccc3)/C1=O)cc(cc2)OCC=C(C)C
• Canonical SMILES: CC(=CCOc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)/C2=O)C
• InChI: InChI=1S/C22H20O3/c1-16(2)13-14-24-18-11-12-19-21(15-18)25-20(22(19)23)10-6-9-17-7-4-3-5-8-17/h3-13,15H,14H2,1-2H3/b9-6+,20-10-
• InChIKey: UHLHSUGIPNYEPF-CRVGVPJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-[(3-methylbut-2-en-1-yl)oxy]-2-[(2E)-3-phenylprop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-[(3-methylbut-2-en-1-yl)oxy]-2-[(2E)-3-phenylprop-2-en-1-ylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164254634
• PubChem CID: 1753304

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.933065
• LogD (pH = 7.4): 4.933065
• Log P: 4.933065
• Molar Refractivity: 102.9463 cm^3
• Polarizability: 38.38257 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds