(2Z)-6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 223439
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: c12O/C(=C\c3c(OC)cccc3)/C(=O)c2ccc(c1CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccccc1/C=C/1\Oc2c(C1=O)ccc(c2CN1CCN(CC1)C)O
• InChI: InChI=1S/C22H24N2O4/c1-23-9-11-24(12-10-23)14-17-18(25)8-7-16-21(26)20(28-22(16)17)13-15-5-3-4-6-19(15)27-2/h3-8,13,25H,9-12,14H2,1-2H3/b20-13-
• InChIKey: OPFCSEVCGOLGMO-MOSHPQCFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279349
• PubChem CID: 7243293

CALCULATED PROPERTIES

• Acid pKa: 7.5446854
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7983803
• LogD (pH = 7.4): 1.6584029
• Log P: 1.7003353
• Molar Refractivity: 110.0832 cm^3
• Polarizability: 41.761612 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds