ethyl 4-(4-bromophenyl)-5-cyano-6-methoxy-2-methylpyridine-3-carboxylate

C17H15BrN2O3 — CID 57328153

IUPACethyl 4-(4-bromophenyl)-5-cyano-6-methoxy-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)nc(OC)c(C#N)c1-c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2O3/c1-4-23-17(21)14-10(2)20-16(22-3)13(9-19)15(14)11-5-7-12(18)8-6-11/h5-8H,4H2,1-3H3
InChIKeyAJOSUGFWTRWWGQ-UHFFFAOYSA-N
MW375.22 g/mol
LogP3.88
Rot. Bonds4

About ethyl 4-(4-bromophenyl)-5-cyano-6-methoxy-2-methylpyridine-3-carboxylate

ethyl 4-(4-bromophenyl)-5-cyano-6-methoxy-2-methylpyridine-3-carboxylate (PubChem CID 57328153) has the molecular formula C17H15BrN2O3 and a molecular weight of 375.22 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-5-cyano-6-methoxy-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-5-cyano-6-methoxy-2-methylpyridine-3-carboxylate
PubChem CID57328153
Molecular FormulaC17H15BrN2O3
Molecular Weight375.22 g/mol
Exact Mass374.03
IUPAC Nameethyl 4-(4-bromophenyl)-5-cyano-6-methoxy-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)nc(OC)c(C#N)c1-c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2O3/c1-4-23-17(21)14-10(2)20-16(22-3)13(9-19)15(14)11-5-7-12(18)8-6-11/h5-8H,4H2,1-3H3
InChIKeyAJOSUGFWTRWWGQ-UHFFFAOYSA-N
XLogP3.88
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-cyano-4-(4-hydroxyphenyl)-6-methoxy-2-methylpyridine-3-carboxylate
CID 139227066
ethyl 5-cyano-6-[(3-cyano-5-ethoxycarbonyl-6-methyl-4-pyridin-4-yl-2-pyridinyl)diazenyl]-2-methyl-4-pyridin-4-ylpyridine-3-carboxylate
CID 70675449
dimethyl 4-(4-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232500
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
methyl 4-[2-amino-6-(4-bromophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate
CID 3345016
ethyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-phenylpyridine-3-carboxylate
CID 69445356
ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate
CID 100964726
diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate
CID 102230049
3-O-ethyl 5-O-methyl 2-amino-6-methyl-4-(4-methylphenyl)pyridine-3,5-dicarboxylate
CID 71208997
diethyl 4-(3-hydroxy-4-methoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 11291749
methyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)pyridine-3-carboxylate
CID 42598064
ethyl 4-(4-chlorophenyl)-5-cyano-2-hydroxy-6-sulfanylidene-1H-pyridine-3-carboxylate
CID 176980515

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-5-cyano-6-methoxy-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-5-cyano-6-methoxy-2-methylpyridine-3-carboxylate (CID 57328153) is ethyl 4-(4-bromophenyl)-5-cyano-6-methoxy-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-5-cyano-6-methoxy-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-5-cyano-6-methoxy-2-methylpyridine-3-carboxylate is CCOC(=O)c1c(C)nc(OC)c(C#N)c1-c1ccc(Br)cc1.
What is the InChIKey of ethyl 4-(4-bromophenyl)-5-cyano-6-methoxy-2-methylpyridine-3-carboxylate?
The InChIKey is AJOSUGFWTRWWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3/c1-4-23-17(21)14-10(2)20-16(22-3)13(9-19)15(14)11-5-7-12(18)8-6-11/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 4-(4-bromophenyl)-5-cyano-6-methoxy-2-methylpyridine-3-carboxylate?
ethyl 4-(4-bromophenyl)-5-cyano-6-methoxy-2-methylpyridine-3-carboxylate has a molecular weight of 375.22 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-5-cyano-6-methoxy-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 57328153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).