(2Z)-6-methoxy-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 198650
• Molecular Formular: C15H11NO3
• Molecular Mass: 253.25274
• Monoisotopic Mass: 253.07389322
• SMILES: C\1(=C\c2cnccc2)/C(=O)c2c(O1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)O/C(=C\c1cccnc1)/C2=O
• InChI: InChI=1S/C15H11NO3/c1-18-11-4-5-12-13(8-11)19-14(15(12)17)7-10-3-2-6-16-9-10/h2-9H,1H3/b14-7-
• InChIKey: CLUSSTBQDBPQNY-AUWJEWJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-methoxy-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-methoxy-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one

Database IDs

• PubChem SID: 164254560
• PubChem CID: 1753059

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7730833
• LogD (pH = 7.4): 1.8261985
• Log P: 1.8269306
• Molar Refractivity: 71.3526 cm^3
• Polarizability: 26.8884 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds