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

• ChemBase ID: 204644
• Molecular Formular: C33H29NO6
• Molecular Mass: 535.58646
• Monoisotopic Mass: 535.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C33H29NO6/c1-20-24-17-26-28(39-21(2)30(26)22-9-5-3-6-10-22)19-27(24)40-31(36)25(20)18-29(35)34-15-13-33(14-16-34,32(37)38)23-11-7-4-8-12-23/h3-12,17,19H,13-16,18H2,1-2H3,(H,37,38)
• InChIKey: HJODZHANAWGSAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260554
• PubChem CID: 1769256

CALCULATED PROPERTIES

• Acid pKa: 3.8972828
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4035616
• LogD (pH = 7.4): 1.7968851
• Log P: 5.01188
• Molar Refractivity: 150.1746 cm^3
• Polarizability: 59.951767 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