N'-(2-chloroacetyl)-2-(3,4-dimethoxyphenyl)quinoline-4-carbohydrazide

• ChemBase ID: 233377
• Molecular Formular: C20H18ClN3O4
• Molecular Mass: 399.82762
• Monoisotopic Mass: 399.09858375
• SMILES: c1(cc(nc2c1cccc2)c1cc(c(cc1)OC)OC)C(=O)NNC(=O)CCl
• Canonical SMILES: ClCC(=O)NNC(=O)c1cc(nc2c1cccc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H18ClN3O4/c1-27-17-8-7-12(9-18(17)28-2)16-10-14(20(26)24-23-19(25)11-21)13-5-3-4-6-15(13)22-16/h3-10H,11H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: SXXXTWLCJLGFFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-chloroacetyl)-2-(3,4-dimethoxyphenyl)quinoline-4-carbohydrazide
• IUPAC Traditional name: N'-(2-chloroacetyl)-2-(3,4-dimethoxyphenyl)quinoline-4-carbohydrazide
• Synonyms: N'-(chloroacetyl)-2-(3,4-dimethoxyphenyl)quinoline-4-carbohydrazide

Database IDs

• MDL Number: MFCD05263130
• PubChem SID: 164289287
• PubChem CID: 2113264

CALCULATED PROPERTIES

• Acid pKa: 7.841234
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.645286
• LogD (pH = 7.4): 2.5305445
• Log P: 2.6471684
• Molar Refractivity: 104.3674 cm^3
• Polarizability: 42.469135 Å^3
• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.386

Product Information

• Purity: 95%