2,4-dichloro-6-{[(3-ethylpent-1-yn-3-yl)imino]methyl}phenol

• ChemBase ID: 80806
• Molecular Formular: C14H15Cl2NO
• Molecular Mass: 284.181
• Monoisotopic Mass: 283.05306947
• SMILES: N(=C\c1cc(cc(c1O)Cl)Cl)/C(C#C)(CC)CC
• Canonical SMILES: CCC(/N=C/c1cc(Cl)cc(c1O)Cl)(C#C)CC
• InChI: InChI=1S/C14H15Cl2NO/c1-4-14(5-2,6-3)17-9-10-7-11(15)8-12(16)13(10)18/h1,7-9,18H,5-6H2,2-3H3
• InChIKey: VAUPOTMNMWZYCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-{[(3-ethylpent-1-yn-3-yl)imino]methyl}phenol
• IUPAC Traditional name: 2,4-dichloro-6-{[(3-ethylpent-1-yn-3-yl)imino]methyl}phenol
• Synonyms: 2,4-dichloro-6-{[(1,1-diethylprop-2-ynyl)imino]methyl}phenol

Database IDs

• MDL Number: MFCD00118061
• PubChem SID: 162067926
• PubChem CID: 5708706

CALCULATED PROPERTIES

• Acid pKa: 6.853117
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7779627
• LogD (pH = 7.4): 4.153249
• Log P: 4.7968893
• Molar Refractivity: 76.8715 cm^3
• Polarizability: 29.049261 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true