methyl 8-{[2-(2,4-dichlorophenoxy)phenyl]carbamoyl}octanoate

• ChemBase ID: 86254
• Molecular Formular: C22H25Cl2NO4
• Molecular Mass: 438.3442
• Monoisotopic Mass: 437.11606365
• SMILES: O(c1ccc(cc1Cl)Cl)c1ccccc1NC(=O)CCCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCCCC(=O)Nc1ccccc1Oc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C22H25Cl2NO4/c1-28-22(27)12-6-4-2-3-5-11-21(26)25-18-9-7-8-10-20(18)29-19-14-13-16(23)15-17(19)24/h7-10,13-15H,2-6,11-12H2,1H3,(H,25,26)
• InChIKey: IDPDRQVKABHDLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-{[2-(2,4-dichlorophenoxy)phenyl]carbamoyl}octanoate
• IUPAC Traditional name: methyl 8-{[2-(2,4-dichlorophenoxy)phenyl]carbamoyl}octanoate
• Synonyms: methyl 9-[2-(2,4-dichlorophenoxy)anilino]-9-oxononanoate

Database IDs

• MDL Number: MFCD01571113
• PubChem SID: 162073370
• PubChem CID: 44119076

CALCULATED PROPERTIES

• Acid pKa: 12.3657055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.1129327
• LogD (pH = 7.4): 6.1129284
• Log P: 6.1129327
• Molar Refractivity: 115.4388 cm^3
• Polarizability: 44.818424 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false