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

• ChemBase ID: 198890
• Molecular Formular: C19H16O3
• Molecular Mass: 292.32854
• Monoisotopic Mass: 292.10994437
• SMILES: C\1(=C\c2ccccc2)/C(=O)c2c(O1)cc(OCC(=C)C)cc2
• Canonical SMILES: CC(=C)COc1ccc2c(c1)O/C(=C\c1ccccc1)/C2=O
• InChI: InChI=1S/C19H16O3/c1-13(2)12-21-15-8-9-16-17(11-15)22-18(19(16)20)10-14-6-4-3-5-7-14/h3-11H,1,12H2,2H3/b18-10-
• InChIKey: WDTJQEMPJRFGQG-ZDLGFXPLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254800
• PubChem CID: 1803071

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.019214
• LogD (pH = 7.4): 4.019214
• Log P: 4.019214
• Molar Refractivity: 86.9542 cm^3
• Polarizability: 33.08037 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