4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-chromen-2-one

• ChemBase ID: 216724
• Molecular Formular: C28H32N2O4
• Molecular Mass: 460.56468
• Monoisotopic Mass: 460.23620751
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C)CC(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C
• InChI: InChI=1S/C28H32N2O4/c1-19(2)12-17-33-25-11-10-23-20(3)24(28(32)34-27(23)21(25)4)18-26(31)30-15-13-29(14-16-30)22-8-6-5-7-9-22/h5-12H,13-18H2,1-4H3
• InChIKey: AVJYSQWOHXGXCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-chromen-2-one
• IUPAC Traditional name: 4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]chromen-2-one

Database IDs

• PubChem SID: 164272634
• PubChem CID: 16406952

CALCULATED PROPERTIES

• Acid pKa: 14.729037
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6946306
• LogD (pH = 7.4): 4.698231
• Log P: 4.698277
• Molar Refractivity: 135.2409 cm^3
• Polarizability: 51.21151 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds