ethyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-phenylpyridine-3-carboxylate

C26H26N2O2 — CID 69445356

IUPACethyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nc(CC(C)C)c(C#N)c1-c1ccc(C)cc1
InChIInChI=1S/C26H26N2O2/c1-5-30-26(29)24-23(19-13-11-18(4)12-14-19)21(16-27)22(15-17(2)3)28-25(24)20-9-7-6-8-10-20/h6-14,17H,5,15H2,1-4H3
InChIKeyISXRUBBWQKIAHM-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.97
Rot. Bonds6

About ethyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-phenylpyridine-3-carboxylate

ethyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-phenylpyridine-3-carboxylate (PubChem CID 69445356) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is ethyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-phenylpyridine-3-carboxylate
PubChem CID69445356
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Nameethyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nc(CC(C)C)c(C#N)c1-c1ccc(C)cc1
InChIInChI=1S/C26H26N2O2/c1-5-30-26(29)24-23(19-13-11-18(4)12-14-19)21(16-27)22(15-17(2)3)28-25(24)20-9-7-6-8-10-20/h6-14,17H,5,15H2,1-4H3
InChIKeyISXRUBBWQKIAHM-UHFFFAOYSA-N
XLogP5.97
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylate
CID 69451523
ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate
CID 100964726
diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate
CID 102230049
ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate
CID 139180404
diethyl 2-ethyl-4-methyl-6-phenylpyridine-3,5-dicarboxylate
CID 10521182
ethyl 4-amino-5-cyano-2-(4-methylphenyl)-6-methylsulfonylpyridine-3-carboxylate
CID 139215560
2-[3-cyano-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl acetate
CID 68830320
ethyl 5-cyano-4-(4-hydroxyphenyl)-6-methoxy-2-methylpyridine-3-carboxylate
CID 139227066
5-O-ethyl 3-O-methyl 2-(bromomethyl)-4-(4-nitrophenyl)-6-phenylpyridine-3,5-dicarboxylate
CID 4738285
5-ethoxycarbonyl-2,4-diethyl-6-phenylpyridine-3-carboxylic acid
CID 10853649
ethyl 4-(4-bromophenyl)-5-cyano-6-methoxy-2-methylpyridine-3-carboxylate
CID 57328153
ethyl 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-1,3-thiazole-4-carboxylate
CID 69443684

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-phenylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-phenylpyridine-3-carboxylate (CID 69445356) is ethyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-phenylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-phenylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-phenylpyridine-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)nc(CC(C)C)c(C#N)c1-c1ccc(C)cc1.
What is the InChIKey of ethyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-phenylpyridine-3-carboxylate?
The InChIKey is ISXRUBBWQKIAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-5-30-26(29)24-23(19-13-11-18(4)12-14-19)21(16-27)22(15-17(2)3)28-25(24)20-9-7-6-8-10-20/h6-14,17H,5,15H2,1-4H3.
What are the key properties of ethyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-phenylpyridine-3-carboxylate?
ethyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-phenylpyridine-3-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-phenylpyridine-3-carboxylate is sourced from PubChem (CID 69445356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).