3-{[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino}-N-(3,4-dichlorophenyl)-2,6-difluorobenzamide

• ChemBase ID: 95538
• Molecular Formular: C20H10Cl4F2N2O2
• Molecular Mass: 490.1144064
• Monoisotopic Mass: 487.94644473
• SMILES: N(c1cc(c(cc1)Cl)Cl)C(=O)c1c(ccc(c1F)/N=C/c1cc(cc(c1O)Cl)Cl)F
• Canonical SMILES: Clc1cc(/C=N/c2ccc(c(c2F)C(=O)Nc2ccc(c(c2)Cl)Cl)F)c(c(c1)Cl)O
• InChI: InChI=1S/C20H10Cl4F2N2O2/c21-10-5-9(19(29)14(24)6-10)8-27-16-4-3-15(25)17(18(16)26)20(30)28-11-1-2-12(22)13(23)7-11/h1-8,29H,(H,28,30)
• InChIKey: UTYTXJLJWGUBNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino}-N-(3,4-dichlorophenyl)-2,6-difluorobenzamide
• IUPAC Traditional name: 3-{[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino}-N-(3,4-dichlorophenyl)-2,6-difluorobenzamide
• Synonyms: 3-{[(3,5-dichloro-2-hydroxyphenyl)methylene]amino}-N-(3,4-dichlorophenyl)-2,6-difluorobenzamide

Database IDs

• MDL Number: MFCD09998096
• PubChem SID: 162082187
• PubChem CID: 6508912

CALCULATED PROPERTIES

• Acid pKa: 6.814899
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 7.317035
• LogD (pH = 7.4): 6.6620984
• Log P: 7.337409
• Molar Refractivity: 118.554 cm^3
• Polarizability: 42.821064 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false