4,5-dichloro-6-(4-methylphenyl)pyridine-2-carbonyl chloride;4,5-difluoro-6-(4-methylphenyl)pyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-(4-methylphenyl)pyridine-2-carboxylate

C42H31Cl3F5N3O4 — CID 159155361

IUPAC4,5-dichloro-6-(4-methylphenyl)pyridine-2-carbonyl chloride;4,5-difluoro-6-(4-methylphenyl)pyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-(4-methylphenyl)pyridine-2-carboxylate
SMILESCc1ccc(-c2nc(C(=O)Cl)cc(Cl)c2Cl)cc1.Cc1ccc(-c2nc(C(=O)F)cc(F)c2F)cc1.Cc1ccc(-c2nc(C(=O)OC(C)C)cc(F)c2F)cc1
InChIInChI=1S/C16H15F2NO2.C13H8Cl3NO.C13H8F3NO/c1-9(2)21-16(20)13-8-12(17)14(18)15(19-13)11-6-4-10(3)5-7-11;2*1-7-2-4-8(5-3-7)12-11(15)9(14)6-10(17-12)13(16)18/h4-9H,1-3H3;2*2-6H,1H3
InChIKeyKJVBQIGUEJXGLH-UHFFFAOYSA-N
MW843.08 g/mol
LogP12.09
Rot. Bonds7

About 4,5-dichloro-6-(4-methylphenyl)pyridine-2-carbonyl chloride;4,5-difluoro-6-(4-methylphenyl)pyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-(4-methylphenyl)pyridine-2-carboxylate

4,5-dichloro-6-(4-methylphenyl)pyridine-2-carbonyl chloride;4,5-difluoro-6-(4-methylphenyl)pyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-(4-methylphenyl)pyridine-2-carboxylate (PubChem CID 159155361) has the molecular formula C42H31Cl3F5N3O4 and a molecular weight of 843.08 g/mol. Its IUPAC name is 4,5-dichloro-6-(4-methylphenyl)pyridine-2-carbonyl chloride;4,5-difluoro-6-(4-methylphenyl)pyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-(4-methylphenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name4,5-dichloro-6-(4-methylphenyl)pyridine-2-carbonyl chloride;4,5-difluoro-6-(4-methylphenyl)pyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-(4-methylphenyl)pyridine-2-carboxylate
PubChem CID159155361
Molecular FormulaC42H31Cl3F5N3O4
Molecular Weight843.08 g/mol
Exact Mass841.13
IUPAC Name4,5-dichloro-6-(4-methylphenyl)pyridine-2-carbonyl chloride;4,5-difluoro-6-(4-methylphenyl)pyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-(4-methylphenyl)pyridine-2-carboxylate
SMILESCc1ccc(-c2nc(C(=O)Cl)cc(Cl)c2Cl)cc1.Cc1ccc(-c2nc(C(=O)F)cc(F)c2F)cc1.Cc1ccc(-c2nc(C(=O)OC(C)C)cc(F)c2F)cc1
InChIInChI=1S/C16H15F2NO2.C13H8Cl3NO.C13H8F3NO/c1-9(2)21-16(20)13-8-12(17)14(18)15(19-13)11-6-4-10(3)5-7-11;2*1-7-2-4-8(5-3-7)12-11(15)9(14)6-10(17-12)13(16)18/h4-9H,1-3H3;2*2-6H,1H3
InChIKeyKJVBQIGUEJXGLH-UHFFFAOYSA-N
XLogP12.09
TPSA99.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.08
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 4,5-dichloro-6-(4-methylphenyl)pyridine-2-carbonyl chloride;4,5-difluoro-6-(4-methylphenyl)pyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-(4-methylphenyl)pyridine-2-carboxylate with MolForge

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Related Compounds

Methyl 4-chloro-6-(4'-fluoro-[1,1'-biphenyl]-4-yl)picolinate
CID 66801409
Ethyl 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate
CID 89474606
Propan-2-yl 6-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 167546627
[(2S)-1,1,1-trifluorooctan-2-yl] 6-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate
CID 169018230
1,1,1-Trifluorooctan-2-yl 6-[4-[6-(1,1,1-trifluorooctan-2-yloxycarbonyl)-2-pyridinyl]phenyl]pyridine-2-carboxylate
CID 169757972
Bis[(2-chloro-6-fluorophenyl)methyl] pyridine-2,6-dicarboxylate
CID 3925048
Propan-2-yl 6-(4-chlorophenyl)-4-fluoro-5-fluorochloranuidylpyridine-2-carboxylate
CID 140673802
Propan-2-yl 4-fluoro-5-fluorochloranuidyl-6-phenylpyridine-2-carboxylate
CID 140673803
Propan-2-yl 4-fluoro-5-fluorochloranuidyl-6-(4-methylphenyl)pyridine-2-carboxylate
CID 160748426
Propan-2-yl 4,5-dichloro-6-phenylpyridine-2-carboxylate
CID 89942770
Propan-2-yl 4,5-dichloro-6-(4-methylphenyl)pyridine-2-carboxylate
CID 89950956
2-Chloro-4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinolin-8-ol;2-chloro-5,6,7,8-tetrahydroquinolin-8-ol;methyl 8-hydroxy-4-methyl-5,6,7,8-tetrahydroquinoline-2-carboxylate
CID 144304255

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-6-(4-methylphenyl)pyridine-2-carbonyl chloride;4,5-difluoro-6-(4-methylphenyl)pyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-(4-methylphenyl)pyridine-2-carboxylate?
The IUPAC name of 4,5-dichloro-6-(4-methylphenyl)pyridine-2-carbonyl chloride;4,5-difluoro-6-(4-methylphenyl)pyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-(4-methylphenyl)pyridine-2-carboxylate (CID 159155361) is 4,5-dichloro-6-(4-methylphenyl)pyridine-2-carbonyl chloride;4,5-difluoro-6-(4-methylphenyl)pyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-(4-methylphenyl)pyridine-2-carboxylate.
What is the SMILES notation for 4,5-dichloro-6-(4-methylphenyl)pyridine-2-carbonyl chloride;4,5-difluoro-6-(4-methylphenyl)pyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-(4-methylphenyl)pyridine-2-carboxylate?
The canonical SMILES for 4,5-dichloro-6-(4-methylphenyl)pyridine-2-carbonyl chloride;4,5-difluoro-6-(4-methylphenyl)pyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-(4-methylphenyl)pyridine-2-carboxylate is Cc1ccc(-c2nc(C(=O)Cl)cc(Cl)c2Cl)cc1.Cc1ccc(-c2nc(C(=O)F)cc(F)c2F)cc1.Cc1ccc(-c2nc(C(=O)OC(C)C)cc(F)c2F)cc1.
What is the InChIKey of 4,5-dichloro-6-(4-methylphenyl)pyridine-2-carbonyl chloride;4,5-difluoro-6-(4-methylphenyl)pyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-(4-methylphenyl)pyridine-2-carboxylate?
The InChIKey is KJVBQIGUEJXGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2.C13H8Cl3NO.C13H8F3NO/c1-9(2)21-16(20)13-8-12(17)14(18)15(19-13)11-6-4-10(3)5-7-11;2*1-7-2-4-8(5-3-7)12-11(15)9(14)6-10(17-12)13(16)18/h4-9H,1-3H3;2*2-6H,1H3.
What are the key properties of 4,5-dichloro-6-(4-methylphenyl)pyridine-2-carbonyl chloride;4,5-difluoro-6-(4-methylphenyl)pyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-(4-methylphenyl)pyridine-2-carboxylate?
4,5-dichloro-6-(4-methylphenyl)pyridine-2-carbonyl chloride;4,5-difluoro-6-(4-methylphenyl)pyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-(4-methylphenyl)pyridine-2-carboxylate has a molecular weight of 843.08 g/mol, XLogP of 12.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-6-(4-methylphenyl)pyridine-2-carbonyl chloride;4,5-difluoro-6-(4-methylphenyl)pyridine-2-carbonyl fluoride;propan-2-yl 4,5-difluoro-6-(4-methylphenyl)pyridine-2-carboxylate is sourced from PubChem (CID 159155361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).