N-(3-{[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino}-4-methylphenyl)acetamide

• ChemBase ID: 78705
• Molecular Formular: C16H14Cl2N2O2
• Molecular Mass: 337.20056
• Monoisotopic Mass: 336.04323306
• SMILES: N(=C\c1cc(cc(c1O)Cl)Cl)/c1c(ccc(c1)NC(=O)C)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)/N=C/c1cc(Cl)cc(c1O)Cl)C
• InChI: InChI=1S/C16H14Cl2N2O2/c1-9-3-4-13(20-10(2)21)7-15(9)19-8-11-5-12(17)6-14(18)16(11)22/h3-8,22H,1-2H3,(H,20,21)
• InChIKey: HGGQYWJHZUQETM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino}-4-methylphenyl)acetamide
• IUPAC Traditional name: N-(3-{[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino}-4-methylphenyl)acetamide
• Synonyms: N1-{3-[(3,5-dichloro-2-hydroxybenzylidene)amino]-4-methylphenyl}acetamide

Database IDs

• MDL Number: MFCD00115411
• PubChem SID: 162043468
• PubChem CID: 44717118

CALCULATED PROPERTIES

• Acid pKa: 6.8207216
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.483031
• LogD (pH = 7.4): 3.8350809
• Log P: 4.5031624
• Molar Refractivity: 92.8823 cm^3
• Polarizability: 33.497677 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true