methyl 4-{[(2Z)-6-hydroxy-7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate

• ChemBase ID: 223807
• Molecular Formular: C24H26N2O6
• Molecular Mass: 438.47304
• Monoisotopic Mass: 438.17908656
• SMILES: c12O/C(=C\c3ccc(C(=O)OC)cc3)/C(=O)c2ccc(c1CN1CCN(CC1)CCO)O
• Canonical SMILES: OCCN1CCN(CC1)Cc1c(O)ccc2c1O/C(=C\c1ccc(cc1)C(=O)OC)/C2=O
• InChI: InChI=1S/C24H26N2O6/c1-31-24(30)17-4-2-16(3-5-17)14-21-22(29)18-6-7-20(28)19(23(18)32-21)15-26-10-8-25(9-11-26)12-13-27/h2-7,14,27-28H,8-13,15H2,1H3/b21-14-
• InChIKey: IPHDWGRYDSJHGK-STZFKDTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2Z)-6-hydroxy-7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(2Z)-6-hydroxy-7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-oxo-1-benzofuran-2-ylidene]methyl}benzoate

Database IDs

• PubChem SID: 164279717
• PubChem CID: 16450186

CALCULATED PROPERTIES

• Acid pKa: 7.461563
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.38182646
• LogD (pH = 7.4): 1.1685672
• Log P: 1.2357345
• Molar Refractivity: 121.9376 cm^3
• Polarizability: 46.140083 Å^3
• Polar Surface Area: 99.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds