3,5,9-trimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 213693
• Molecular Formular: C27H28N2O4
• Molecular Mass: 444.52222
• Monoisotopic Mass: 444.20490739
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCN(CC1)c1ccccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C27H28N2O4/c1-17-16-32-25-19(3)26-23(15-22(17)25)18(2)21(27(31)33-26)9-10-24(30)29-13-11-28(12-14-29)20-7-5-4-6-8-20/h4-8,15-16H,9-14H2,1-3H3
• InChIKey: TZTPPNVBZXWLRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,9-trimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3,5,9-trimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164269603
• PubChem CID: 4868785

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.608168
• LogD (pH = 7.4): 4.6117697
• Log P: 4.611816
• Molar Refractivity: 128.1428 cm^3
• Polarizability: 49.551445 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