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

• ChemBase ID: 216637
• Molecular Formular: C27H30N2O4
• Molecular Mass: 446.5381
• Monoisotopic Mass: 446.22055745
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C)CC(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H30N2O4/c1-18(2)17-32-24-11-10-22-19(3)23(27(31)33-26(22)20(24)4)16-25(30)29-14-12-28(13-15-29)21-8-6-5-7-9-21/h5-11H,1,12-17H2,2-4H3
• InChIKey: DXXCHZPVUBCRQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272547
• PubChem CID: 16406898

CALCULATED PROPERTIES

• Acid pKa: 14.729028
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.307996
• LogD (pH = 7.4): 4.311596
• Log P: 4.311642
• Molar Refractivity: 129.5674 cm^3
• Polarizability: 49.369316 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