2,2-dimethyl-7-(2-oxo-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethoxy)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 219244
• Molecular Formular: C26H30N2O4
• Molecular Mass: 434.5274
• Monoisotopic Mass: 434.22055745
• SMILES: c12c(C(=O)CC(O1)(C)C)ccc(c2)OCC(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)C/C=C/c1ccccc1)COc1ccc2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C26H30N2O4/c1-26(2)18-23(29)22-11-10-21(17-24(22)32-26)31-19-25(30)28-15-13-27(14-16-28)12-6-9-20-7-4-3-5-8-20/h3-11,17H,12-16,18-19H2,1-2H3/b9-6+
• InChIKey: NXYLDKZBETXCBF-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-7-(2-oxo-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethoxy)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 2,2-dimethyl-7-(2-oxo-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethoxy)-3H-1-benzopyran-4-one

Database IDs

• PubChem SID: 164275154
• PubChem CID: 16409158

CALCULATED PROPERTIES

• Acid pKa: 15.155023
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1515307
• LogD (pH = 7.4): 3.1042743
• Log P: 3.1509454
• Molar Refractivity: 125.266 cm^3
• Polarizability: 48.21847 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