2-{2-[(4-butyl-6-chloro-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 209434
• Molecular Formular: C26H25ClN2O7
• Molecular Mass: 512.9389
• Monoisotopic Mass: 512.13502883
• SMILES: c12c(c(cc(=O)o1)CCCC)cc(c(c2)OCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C26H25ClN2O7/c1-2-3-4-14-8-25(32)36-22-11-23(19(27)10-18(14)22)35-13-24(31)29-21(26(33)34)7-15-12-28-20-6-5-16(30)9-17(15)20/h5-6,8-12,21,28,30H,2-4,7,13H2,1H3,(H,29,31)(H,33,34)
• InChIKey: VQPNFZCSUUPDAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-butyl-6-chloro-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-{2-[(4-butyl-6-chloro-2-oxochromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164265344
• PubChem CID: 4835504

CALCULATED PROPERTIES

• Acid pKa: 3.365441
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.1352005
• LogD (pH = 7.4): 0.84142107
• Log P: 4.2558208
• Molar Refractivity: 131.97 cm^3
• Polarizability: 51.995792 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds