3-(4-chlorophenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4H-chromen-4-one

• ChemBase ID: 189771
• Molecular Formular: C21H21ClN2O3
• Molecular Mass: 384.85604
• Monoisotopic Mass: 384.12407022
• SMILES: c1(c(=O)c2c(c(CN3CCN(CC3)C)c(cc2)O)oc1)c1ccc(cc1)Cl
• Canonical SMILES: CN1CCN(CC1)Cc1c(O)ccc2c1occ(c2=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H21ClN2O3/c1-23-8-10-24(11-9-23)12-17-19(25)7-6-16-20(26)18(13-27-21(16)17)14-2-4-15(22)5-3-14/h2-7,13,25H,8-12H2,1H3
• InChIKey: TYFNOINQPUWVQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one

Database IDs

• PubChem SID: 164245681
• PubChem CID: 5344993

CALCULATED PROPERTIES

• Acid pKa: 7.4828377
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9085573
• LogD (pH = 7.4): 1.9895948
• Log P: 2.08376
• Molar Refractivity: 107.1187 cm^3
• Polarizability: 41.105587 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