5-hydroxy-2,2-dimethyl-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 217382
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)N1CCN(CC1)c1ccccc1)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C23H26N2O5/c1-23(2)14-19(27)22-18(26)12-17(13-20(22)30-23)29-15-21(28)25-10-8-24(9-11-25)16-6-4-3-5-7-16/h3-7,12-13,26H,8-11,14-15H2,1-2H3
• InChIKey: WRBLKZLWSZZXDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2,2-dimethyl-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 5-hydroxy-2,2-dimethyl-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-3H-1-benzopyran-4-one

Database IDs

• PubChem SID: 164273292
• PubChem CID: 8016735

CALCULATED PROPERTIES

• Acid pKa: 9.876397
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0504487
• LogD (pH = 7.4): 3.0526295
• Log P: 3.0541115
• Molar Refractivity: 112.8142 cm^3
• Polarizability: 43.103134 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds