3,5-dimethyl-6-(2-oxo-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethyl)-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 219096
• Molecular Formular: C28H28N2O4
• Molecular Mass: 456.53292
• Monoisotopic Mass: 456.20490739
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)C/C=C/c1ccccc1)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C28H28N2O4/c1-19-18-33-25-17-26-23(15-22(19)25)20(2)24(28(32)34-26)16-27(31)30-13-11-29(12-14-30)10-6-9-21-7-4-3-5-8-21/h3-9,15,17-18H,10-14,16H2,1-2H3/b9-6+
• InChIKey: HGOBRJFZPXASKB-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-6-(2-oxo-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethyl)-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3,5-dimethyl-6-(2-oxo-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethyl)furo[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164275006
• PubChem CID: 16409015

CALCULATED PROPERTIES

• Acid pKa: 14.715503
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9625375
• LogD (pH = 7.4): 4.032766
• Log P: 4.097094
• Molar Refractivity: 132.9333 cm^3
• Polarizability: 51.69782 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds