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

• ChemBase ID: 199128
• Molecular Formular: C21H18O3
• Molecular Mass: 318.36582
• Monoisotopic Mass: 318.12559444
• SMILES: c12c(O/C(=C\C=C\c3ccccc3)/C1=O)cc(OCC(=C)C)cc2
• Canonical SMILES: CC(=C)COc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)/C2=O
• InChI: InChI=1S/C21H18O3/c1-15(2)14-23-17-11-12-18-20(13-17)24-19(21(18)22)10-6-9-16-7-4-3-5-8-16/h3-13H,1,14H2,2H3/b9-6+,19-10-
• InChIKey: QNRMMGXDVXUVAB-CAMSTOTOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255038
• PubChem CID: 1754374

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5464296
• LogD (pH = 7.4): 4.5464296
• Log P: 4.5464296
• Molar Refractivity: 97.2728 cm^3
• Polarizability: 36.537045 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