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

• ChemBase ID: 206054
• Molecular Formular: C34H31NO6
• Molecular Mass: 549.61304
• Monoisotopic Mass: 549.21513772
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C34H31NO6/c1-21-25(13-14-30(36)35-17-15-34(16-18-35,33(38)39)24-11-7-4-8-12-24)32(37)41-28-20-29-27(19-26(21)28)31(22(2)40-29)23-9-5-3-6-10-23/h3-12,19-20H,13-18H2,1-2H3,(H,38,39)
• InChIKey: XDWPLUQBAARDLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261964
• PubChem CID: 3696644

CALCULATED PROPERTIES

• Acid pKa: 4.295644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.227795
• LogD (pH = 7.4): 2.4902647
• Log P: 5.456449
• Molar Refractivity: 154.7756 cm^3
• Polarizability: 61.79593 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