methyl 3-{[5-(2,4-difluorophenyl)-2-hydroxy-3-iodophenyl]formamido}propanoate

• ChemBase ID: 5591
• Molecular Formular: C17H14F2INO4
• Molecular Mass: 461.1986364
• Monoisotopic Mass: 460.99356237
• SMILES: Fc1cc(F)ccc1c1cc(c(c(c1)I)O)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1cc(cc(c1O)I)c1ccc(cc1F)F
• InChI: InChI=1S/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24)
• InChIKey: ZMRRBWRMQPQQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[5-(2,4-difluorophenyl)-2-hydroxy-3-iodophenyl]formamido}propanoate
• IUPAC Traditional name: methyl 3-{[5-(2,4-difluorophenyl)-2-hydroxy-3-iodophenyl]formamido}propanoate
• Synonyms: METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINATE

Database IDs

• PubChem SID: 99444433; 160969019
• PubChem CID: 25150855

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.8346524
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0969853
• LogD (pH = 7.4): 3.4599583
• Log P: 4.116461
• Molar Refractivity: 96.4986 cm^3
• Polarizability: 37.54257 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.39
• LOG S: -4.62
• Solubility (Water): 1.10e-02 g/l

DETAILS

DrugBank - DB07962

Drug information: experimental