[amino(4-heptylphenyl)methylidene]amino 2,5-dichloropyridine-3-carboxylate

• ChemBase ID: 86760
• Molecular Formular: C20H23Cl2N3O2
• Molecular Mass: 408.32152
• Monoisotopic Mass: 407.11673235
• SMILES: N(=C(\c1ccc(cc1)CCCCCCC)/N)/OC(=O)c1c(ncc(c1)Cl)Cl
• Canonical SMILES: CCCCCCCc1ccc(cc1)/C(=N/OC(=O)c1cc(Cl)cnc1Cl)/N
• InChI: InChI=1S/C20H23Cl2N3O2/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)19(23)25-27-20(26)17-12-16(21)13-24-18(17)22/h8-13H,2-7H2,1H3,(H2,23,25)
• InChIKey: HKKMHSMUSHRDEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(4-heptylphenyl)methylidene]amino 2,5-dichloropyridine-3-carboxylate
• IUPAC Traditional name: [amino(4-heptylphenyl)methylidene]amino 2,5-dichloropyridine-3-carboxylate
• Synonyms: O1-[(2,5-dichloro-3-pyridyl)carbonyl]-4-heptylbenzene-1-carbohydroximamide

Database IDs

• MDL Number: MFCD00275040
• PubChem SID: 162073876
• PubChem CID: 9583161

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.4599733
• LogD (pH = 7.4): 6.478782
• Log P: 6.4790273
• Molar Refractivity: 110.0634 cm^3
• Polarizability: 41.96299 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false