6-methyl-2-[4-(propan-2-yloxy)phenyl]quinoline-4-carbohydrazide

• ChemBase ID: 27307
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(c2c(nc(c1)c1ccc(OC(C)C)cc1)ccc(c2)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(nc2c1cc(C)cc2)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C20H21N3O2/c1-12(2)25-15-7-5-14(6-8-15)19-11-17(20(24)23-21)16-10-13(3)4-9-18(16)22-19/h4-12H,21H2,1-3H3,(H,23,24)
• InChIKey: VFOHERJWIHWHMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-[4-(propan-2-yloxy)phenyl]quinoline-4-carbohydrazide
• IUPAC Traditional name: 2-(4-isopropoxyphenyl)-6-methylquinoline-4-carbohydrazide
• Synonyms: 2-(4-Isopropoxyphenyl)-6-methylquinoline-4-carbohydrazide

Database IDs

• MDL Number: MFCD03420417
• PubChem SID: 160990614
• PubChem CID: 3304340

CALCULATED PROPERTIES

• Acid pKa: 14.856103
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8462481
• LogD (pH = 7.4): 3.847261
• Log P: 3.8472738
• Molar Refractivity: 98.9778 cm^3
• Polarizability: 40.18452 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false