1-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 206930
• Molecular Formular: C33H28ClNO6
• Molecular Mass: 570.03152
• Monoisotopic Mass: 569.1605153
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1coc2c1cc1c(C)c(CC(=O)N3CCC(CC3)(C(=O)O)c3ccccc3)c(=O)oc1c2C
• InChI: InChI=1S/C33H28ClNO6/c1-19-24-16-26-27(21-8-10-23(34)11-9-21)18-40-29(26)20(2)30(24)41-31(37)25(19)17-28(36)35-14-12-33(13-15-35,32(38)39)22-6-4-3-5-7-22/h3-11,16,18H,12-15,17H2,1-2H3,(H,38,39)
• InChIKey: IISLWGYVEPSRCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl}-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164262840
• PubChem CID: 1777601

CALCULATED PROPERTIES

• Acid pKa: 3.8988638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3229904
• LogD (pH = 7.4): 2.7156048
• Log P: 5.929785
• Molar Refractivity: 154.8709 cm^3
• Polarizability: 61.80501 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds