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

• ChemBase ID: 220009
• Molecular Formular: C27H28N2O5
• Molecular Mass: 460.52162
• Monoisotopic Mass: 460.19982201
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C27H28N2O5/c1-17-20-14-22-24(33-18(2)26(22)19-6-4-3-5-7-19)16-23(20)34-27(32)21(17)15-25(31)29-10-8-28(9-11-29)12-13-30/h3-7,14,16,30H,8-13,15H2,1-2H3
• InChIKey: IXRSLPZUEDMAMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275919
• PubChem CID: 17571871

CALCULATED PROPERTIES

• Acid pKa: 14.661322
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9775717
• LogD (pH = 7.4): 2.2828884
• Log P: 2.4059687
• Molar Refractivity: 129.5391 cm^3
• Polarizability: 51.99561 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds