4-[5-methyl-2-(propan-2-yl)phenoxymethyl]benzohydrazide

• ChemBase ID: 230496
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: c1(c(ccc(c1)C)C(C)C)OCc1ccc(C(=O)NN)cc1
• Canonical SMILES: NNC(=O)c1ccc(cc1)COc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C18H22N2O2/c1-12(2)16-9-4-13(3)10-17(16)22-11-14-5-7-15(8-6-14)18(21)20-19/h4-10,12H,11,19H2,1-3H3,(H,20,21)
• InChIKey: NNNCWJCRSHQWGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-methyl-2-(propan-2-yl)phenoxymethyl]benzohydrazide
• IUPAC Traditional name: 4-(2-isopropyl-5-methylphenoxymethyl)benzohydrazide
• Synonyms: 4-(2-Isopropyl-5-methyl-phenoxymethyl)-benzoic acid hydrazide

Database IDs

• MDL Number: MFCD03147251
• PubChem SID: 164286406
• PubChem CID: 2360207

CALCULATED PROPERTIES

• Acid pKa: 14.348359
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8517559
• LogD (pH = 7.4): 3.8526316
• Log P: 3.8526428
• Molar Refractivity: 89.9283 cm^3
• Polarizability: 33.906185 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.478

Product Information

• Purity: 95%