ethyl 2-benzyl-6-(3-chlorophenyl)-4-methylpyridine-3-carboxylate

C22H20ClNO2 — CID 175029958

IUPACethyl 2-benzyl-6-(3-chlorophenyl)-4-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)cc(-c2cccc(Cl)c2)nc1Cc1ccccc1
InChIInChI=1S/C22H20ClNO2/c1-3-26-22(25)21-15(2)12-19(17-10-7-11-18(23)14-17)24-20(21)13-16-8-5-4-6-9-16/h4-12,14H,3,13H2,1-2H3
InChIKeyJCIHXCTZGKVLCW-UHFFFAOYSA-N
MW365.86 g/mol
LogP5.48
Rot. Bonds5

About ethyl 2-benzyl-6-(3-chlorophenyl)-4-methylpyridine-3-carboxylate

ethyl 2-benzyl-6-(3-chlorophenyl)-4-methylpyridine-3-carboxylate (PubChem CID 175029958) has the molecular formula C22H20ClNO2 and a molecular weight of 365.86 g/mol. Its IUPAC name is ethyl 2-benzyl-6-(3-chlorophenyl)-4-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-6-(3-chlorophenyl)-4-methylpyridine-3-carboxylate
PubChem CID175029958
Molecular FormulaC22H20ClNO2
Molecular Weight365.86 g/mol
Exact Mass365.12
IUPAC Nameethyl 2-benzyl-6-(3-chlorophenyl)-4-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)cc(-c2cccc(Cl)c2)nc1Cc1ccccc1
InChIInChI=1S/C22H20ClNO2/c1-3-26-22(25)21-15(2)12-19(17-10-7-11-18(23)14-17)24-20(21)13-16-8-5-4-6-9-16/h4-12,14H,3,13H2,1-2H3
InChIKeyJCIHXCTZGKVLCW-UHFFFAOYSA-N
XLogP5.48
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.86
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 6-benzyl-4-phenylpyridine-2,5-dicarboxylate
CID 102202429
ethyl 6-(3-chlorophenyl)-2-methylpyridine-3-carboxylate
CID 112561955
ethyl 4-[(3-chlorophenyl)methyl]-2-methylquinoline-3-carboxylate
CID 45142175
ethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 50997801
ethyl 3-chloro-6-(3-chlorophenyl)pyridazine-4-carboxylate
CID 121205199
ethyl 2-chloro-4-phenylcyclohepta[b]pyrrole-3-carboxylate
CID 10519135
ethyl 6-(3-chlorophenyl)-2-propan-2-ylpyridine-3-carboxylate
CID 116533326
ethyl 6-(3-chlorophenyl)-2-ethyl-5-methylpyridine-3-carboxylate
CID 116532839
ethane;ethyl 4-chloro-6-phenylpyridine-2-carboxylate
CID 143874733
3-O-benzyl 4-O-ethyl 2-methyl-6-(3-methylphenyl)pyridine-3,4-dicarboxylate
CID 102497550
ethyl 5-(3-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 131986808
ethyl 6-benzyl-5-methylpyridine-2-carboxylate
CID 25194907

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-6-(3-chlorophenyl)-4-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-benzyl-6-(3-chlorophenyl)-4-methylpyridine-3-carboxylate (CID 175029958) is ethyl 2-benzyl-6-(3-chlorophenyl)-4-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-6-(3-chlorophenyl)-4-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-benzyl-6-(3-chlorophenyl)-4-methylpyridine-3-carboxylate is CCOC(=O)c1c(C)cc(-c2cccc(Cl)c2)nc1Cc1ccccc1.
What is the InChIKey of ethyl 2-benzyl-6-(3-chlorophenyl)-4-methylpyridine-3-carboxylate?
The InChIKey is JCIHXCTZGKVLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO2/c1-3-26-22(25)21-15(2)12-19(17-10-7-11-18(23)14-17)24-20(21)13-16-8-5-4-6-9-16/h4-12,14H,3,13H2,1-2H3.
What are the key properties of ethyl 2-benzyl-6-(3-chlorophenyl)-4-methylpyridine-3-carboxylate?
ethyl 2-benzyl-6-(3-chlorophenyl)-4-methylpyridine-3-carboxylate has a molecular weight of 365.86 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-6-(3-chlorophenyl)-4-methylpyridine-3-carboxylate is sourced from PubChem (CID 175029958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).