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

• ChemBase ID: 200203
• Molecular Formular: C18H15NO3
• Molecular Mass: 293.3166
• Monoisotopic Mass: 293.10519335
• SMILES: C\1(=C\c2cnccc2)/C(=O)c2c(O1)cc(OCC(=C)C)cc2
• Canonical SMILES: CC(=C)COc1ccc2c(c1)O/C(=C\c1cccnc1)/C2=O
• InChI: InChI=1S/C18H15NO3/c1-12(2)11-21-14-5-6-15-16(9-14)22-17(18(15)20)8-13-4-3-7-19-10-13/h3-10H,1,11H2,2H3/b17-8-
• InChIKey: ANBGMESOEGNAEE-IUXPMGMMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256113
• PubChem CID: 1757139

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7476945
• LogD (pH = 7.4): 2.8008096
• Log P: 2.8015418
• Molar Refractivity: 84.7973 cm^3
• Polarizability: 32.17126 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds