3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 214716
• Molecular Formular: C26H26N2O4
• Molecular Mass: 430.49564
• Monoisotopic Mass: 430.18925732
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C26H26N2O4/c1-17-16-31-23-15-24-22(14-21(17)23)18(2)20(26(30)32-24)8-9-25(29)28-12-10-27(11-13-28)19-6-4-3-5-7-19/h3-7,14-16H,8-13H2,1-2H3
• InChIKey: FPACYIABRBTKAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164270626
• PubChem CID: 4968105

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0947466
• LogD (pH = 7.4): 4.098348
• Log P: 4.0983944
• Molar Refractivity: 123.1016 cm^3
• Polarizability: 47.78476 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds