(2E)-6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 223988
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: c12O/C(=C/c3ccccc3)/C(=O)c2ccc(c1CN1CCN(CC1)C)O
• Canonical SMILES: CN1CCN(CC1)Cc1c(O)ccc2c1O/C(=C/c1ccccc1)/C2=O
• InChI: InChI=1S/C21H22N2O3/c1-22-9-11-23(12-10-22)14-17-18(24)8-7-16-20(25)19(26-21(16)17)13-15-5-3-2-4-6-15/h2-8,13,24H,9-12,14H2,1H3/b19-13+
• InChIKey: QYXNSUPMGWMJJW-CPNJWEJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2E)-6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-(phenylmethylidene)-1-benzofuran-3-one

Database IDs

• PubChem SID: 164279898
• PubChem CID: 49652646

CALCULATED PROPERTIES

• Acid pKa: 7.5448174
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9559761
• LogD (pH = 7.4): 1.8163257
• Log P: 1.8581834
• Molar Refractivity: 103.62 cm^3
• Polarizability: 39.24678 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds