7-[2,6-dichloro-4-({[(2-chlorophenyl)formamido]carbonyl}amino)phenoxy]heptanoic acid

• ChemBase ID: 4202
• Molecular Formular: C21H21Cl3N2O5
• Molecular Mass: 487.76084
• Monoisotopic Mass: 486.05160482
• SMILES: OC(=O)CCCCCCOc1c(Cl)cc(NC(=O)NC(=O)c2ccccc2Cl)cc1Cl
• Canonical SMILES: O=C(NC(=O)c1ccccc1Cl)Nc1cc(Cl)c(c(c1)Cl)OCCCCCCC(=O)O
• InChI: InChI=1S/C21H21Cl3N2O5/c22-15-8-5-4-7-14(15)20(29)26-21(30)25-13-11-16(23)19(17(24)12-13)31-10-6-2-1-3-9-18(27)28/h4-5,7-8,11-12H,1-3,6,9-10H2,(H,27,28)(H2,25,26,29,30)
• InChIKey: XQTOWNDCHQJXOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2,6-dichloro-4-({[(2-chlorophenyl)formamido]carbonyl}amino)phenoxy]heptanoic acid
• IUPAC Traditional name: 7-[2,6-dichloro-4-({[(2-chlorophenyl)formamido]carbonyl}amino)phenoxy]heptanoic acid
• Synonyms: 7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY}-HEPTANOIC ACID

Database IDs

• PubChem SID: 46504997; 160967634
• PubChem CID: 5326884

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9372146
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.133592
• LogD (pH = 7.4): 2.1082253
• Log P: 5.7120194
• Molar Refractivity: 120.0537 cm^3
• Polarizability: 45.728905 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.21
• LOG S: -6.48
• Solubility (Water): 1.62e-04 g/l

DETAILS

DrugBank - DB04642

Drug information: experimental