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

• ChemBase ID: 221010
• Molecular Formular: C29H30N2O4
• Molecular Mass: 470.5595
• Monoisotopic Mass: 470.22055745
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)C/C=C/c1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C29H30N2O4/c1-20-19-34-26-18-27-25(17-24(20)26)21(2)23(29(33)35-27)10-11-28(32)31-15-13-30(14-16-31)12-6-9-22-7-4-3-5-8-22/h3-9,17-19H,10-16H2,1-2H3/b9-6+
• InChIKey: RLJAQJMHRFESBE-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276920
• PubChem CID: 29147050

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.435097
• LogD (pH = 7.4): 4.4813957
• Log P: 4.541663
• Molar Refractivity: 137.5343 cm^3
• Polarizability: 53.54234 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds