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

• ChemBase ID: 202172
• Molecular Formular: C33H29NO6
• Molecular Mass: 535.58646
• Monoisotopic Mass: 535.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C33H29NO6/c1-21-24(12-13-30(35)34-16-14-33(15-17-34,32(37)38)23-10-6-3-7-11-23)31(36)40-29-19-28-26(18-25(21)29)27(20-39-28)22-8-4-2-5-9-22/h2-11,18-20H,12-17H2,1H3,(H,37,38)
• InChIKey: YQSQVSCGUHUHNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258082
• PubChem CID: 4636869

CALCULATED PROPERTIES

• Acid pKa: 4.295644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.028234
• LogD (pH = 7.4): 2.2907035
• Log P: 5.2568874
• Molar Refractivity: 149.6259 cm^3
• Polarizability: 60.032368 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds