(2Z)-2-{[benzyl(methyl)amino]methylidene}-6-hydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 223944
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: C\1(=C\N(Cc2ccccc2)C)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: CN(/C=C/1\Oc2c(C1=O)ccc(c2)O)Cc1ccccc1
• InChI: InChI=1S/C17H15NO3/c1-18(10-12-5-3-2-4-6-12)11-16-17(20)14-8-7-13(19)9-15(14)21-16/h2-9,11,19H,10H2,1H3/b16-11-
• InChIKey: GQTOUFNCASIXMZ-WJDWOHSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-{[benzyl(methyl)amino]methylidene}-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-{[benzyl(methyl)amino]methylidene}-6-hydroxy-1-benzofuran-3-one

Database IDs

• PubChem SID: 164279854
• PubChem CID: 25282762

CALCULATED PROPERTIES

• Acid pKa: 7.6372747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5943358
• LogD (pH = 7.4): 2.4112916
• Log P: 2.608078
• Molar Refractivity: 81.5758 cm^3
• Polarizability: 30.618448 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds