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

• ChemBase ID: 223699
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: c12O/C(=C\c3ccccc3)/C(=O)c2ccc(c1CN1CCN(CC1)CCO)O
• Canonical SMILES: OCCN1CCN(CC1)Cc1c(O)ccc2c1O/C(=C\c1ccccc1)/C2=O
• InChI: InChI=1S/C22H24N2O4/c25-13-12-23-8-10-24(11-9-23)15-18-19(26)7-6-17-21(27)20(28-22(17)18)14-16-4-2-1-3-5-16/h1-7,14,25-26H,8-13,15H2/b20-14-
• InChIKey: QQYWJMAZTDVBFG-ZHZULCJRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279609
• PubChem CID: 7198078

CALCULATED PROPERTIES

• Acid pKa: 1.4889251
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3783487
• LogD (pH = 7.4): 1.1650938
• Log P: 1.2322601
• Molar Refractivity: 109.9123 cm^3
• Polarizability: 41.703976 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds