3-(4-chlorophenyl)-2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)propanoic acid

• ChemBase ID: 216447
• Molecular Formular: C26H26ClNO6
• Molecular Mass: 483.94074
• Monoisotopic Mass: 483.14486524
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C26H26ClNO6/c1-14-18-11-16-8-9-26(2,3)34-21(16)13-22(18)33-25(32)19(14)12-23(29)28-20(24(30)31)10-15-4-6-17(27)7-5-15/h4-7,11,13,20H,8-10,12H2,1-3H3,(H,28,29)(H,30,31)
• InChIKey: FDPYWEGAHFUFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)propanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164272357
• PubChem CID: 16406781

CALCULATED PROPERTIES

• Acid pKa: 3.4731364
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3329346
• LogD (pH = 7.4): 0.9671857
• Log P: 4.3504214
• Molar Refractivity: 126.6061 cm^3
• Polarizability: 49.053814 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds