(2Z)-6-hydroxy-7-methyl-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 61353
• Molecular Formular: C15H11NO3
• Molecular Mass: 253.25274
• Monoisotopic Mass: 253.07389322
• SMILES: c12O/C(=C\c3cnccc3)/C(=O)c1ccc(c2C)O
• Canonical SMILES: O=C1/C(=C/c2cccnc2)/Oc2c1ccc(c2C)O
• InChI: InChI=1S/C15H11NO3/c1-9-12(17)5-4-11-14(18)13(19-15(9)11)7-10-3-2-6-16-8-10/h2-8,17H,1H3/b13-7-
• InChIKey: LRDGARJOLZMYEK-QPEQYQDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-hydroxy-7-methyl-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-hydroxy-7-methyl-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
• Synonyms: (2Z)-6-Hydroxy-7-methyl-2-(pyridin-3-ylmethylene)-1-benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD09259090
• PubChem SID: 162027094
• PubChem CID: 24278927

CALCULATED PROPERTIES

• Acid pKa: 8.094923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1395159
• LogD (pH = 7.4): 2.1144185
• Log P: 2.194458
• Molar Refractivity: 71.9115 cm^3
• Polarizability: 26.742682 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds