6-{3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl}-5,9-dimethyl-3-phenyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 217960
• Molecular Formular: C28H30N2O5
• Molecular Mass: 474.5482
• Monoisotopic Mass: 474.21547207
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCN(CC1)CCO)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1
• InChI: InChI=1S/C28H30N2O5/c1-18-21(8-9-25(32)30-12-10-29(11-13-30)14-15-31)28(33)35-27-19(2)26-23(16-22(18)27)24(17-34-26)20-6-4-3-5-7-20/h3-7,16-17,31H,8-15H2,1-2H3
• InChIKey: SIUNWHDRFDWLAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl}-5,9-dimethyl-3-phenyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-{3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl}-5,9-dimethyl-3-phenylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164273870
• PubChem CID: 16407947

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7683923
• LogD (pH = 7.4): 3.0494542
• Log P: 3.1643975
• Molar Refractivity: 134.0316 cm^3
• Polarizability: 53.84253 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds