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

• ChemBase ID: 199258
• Molecular Formular: C20H18O3
• Molecular Mass: 306.35512
• Monoisotopic Mass: 306.12559444
• SMILES: C\1(=C\c2ccccc2)/C(=O)c2c(O1)cc(cc2)OCC=C(C)C
• Canonical SMILES: CC(=CCOc1ccc2c(c1)O/C(=C\c1ccccc1)/C2=O)C
• InChI: InChI=1S/C20H18O3/c1-14(2)10-11-22-16-8-9-17-18(13-16)23-19(20(17)21)12-15-6-4-3-5-7-15/h3-10,12-13H,11H2,1-2H3/b19-12-
• InChIKey: LFUKHLJYIUFTKG-UNOMPAQXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255168
• PubChem CID: 1754785

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.405849
• LogD (pH = 7.4): 4.405849
• Log P: 4.405849
• Molar Refractivity: 92.6277 cm^3
• Polarizability: 34.92522 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds