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

• ChemBase ID: 209950
• Molecular Formular: C33H29NO6
• Molecular Mass: 535.58646
• Monoisotopic Mass: 535.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)c1coc2c1cc1c(c2)oc(=O)c(c1C)CC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C33H29NO6/c1-20-8-10-22(11-9-20)27-19-39-28-18-29-24(16-26(27)28)21(2)25(31(36)40-29)17-30(35)34-14-12-33(13-15-34,32(37)38)23-6-4-3-5-7-23/h3-11,16,18-19H,12-15,17H2,1-2H3,(H,37,38)
• InChIKey: FRLLGQJXIKXTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265860
• PubChem CID: 1788817

CALCULATED PROPERTIES

• Acid pKa: 3.897297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7174354
• LogD (pH = 7.4): 2.1107523
• Log P: 5.3257403
• Molar Refractivity: 150.0661 cm^3
• Polarizability: 59.952526 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