tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methylpyridine-3-carboxylate

C23H27ClN2O2 — CID 69446692

IUPACtert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methylpyridine-3-carboxylate
SMILESCc1nc(CC(C)(C)C)c(C#N)c(-c2ccc(Cl)cc2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27ClN2O2/c1-14-19(21(27)28-23(5,6)7)20(15-8-10-16(24)11-9-15)17(13-25)18(26-14)12-22(2,3)4/h8-11H,12H2,1-7H3
InChIKeyPBMHFAZFFGVDRC-UHFFFAOYSA-N
MW398.93 g/mol
LogP6.13
Rot. Bonds3

About tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methylpyridine-3-carboxylate

tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methylpyridine-3-carboxylate (PubChem CID 69446692) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methylpyridine-3-carboxylate
PubChem CID69446692
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC Nametert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methylpyridine-3-carboxylate
SMILESCc1nc(CC(C)(C)C)c(C#N)c(-c2ccc(Cl)cc2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27ClN2O2/c1-14-19(21(27)28-23(5,6)7)20(15-8-10-16(24)11-9-15)17(13-25)18(26-14)12-22(2,3)4/h8-11H,12H2,1-7H3
InChIKeyPBMHFAZFFGVDRC-UHFFFAOYSA-N
XLogP6.13
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.93
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate
CID 51050834
tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-propan-2-ylpyridine-3-carboxylate
CID 69447887
tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylate
CID 51050836
tert-butyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylate
CID 69451523
6-methyl-4-(4-methylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-3-carboxylic acid
CID 69448881
ethyl 4-(4-chlorophenyl)-5-cyano-2-hydroxy-6-sulfanylidene-1H-pyridine-3-carboxylate
CID 176980515
(2S)-2-[7-(4-chlorophenyl)-4-cyano-2,5-dimethyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71003633
ethyl 3-amino-4-(4-chlorophenyl)-2-cyano-6-methylthieno[2,3-b]pyridine-5-carboxylate
CID 144756247
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
ethyl 5-cyano-4-(4-hydroxyphenyl)-6-methoxy-2-methylpyridine-3-carboxylate
CID 139227066
tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 69442733
ethyl 4-(4-bromophenyl)-5-cyano-6-methoxy-2-methylpyridine-3-carboxylate
CID 57328153

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methylpyridine-3-carboxylate?
The IUPAC name of tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methylpyridine-3-carboxylate (CID 69446692) is tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methylpyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methylpyridine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methylpyridine-3-carboxylate is Cc1nc(CC(C)(C)C)c(C#N)c(-c2ccc(Cl)cc2)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methylpyridine-3-carboxylate?
The InChIKey is PBMHFAZFFGVDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O2/c1-14-19(21(27)28-23(5,6)7)20(15-8-10-16(24)11-9-15)17(13-25)18(26-14)12-22(2,3)4/h8-11H,12H2,1-7H3.
What are the key properties of tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methylpyridine-3-carboxylate?
tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methylpyridine-3-carboxylate has a molecular weight of 398.93 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 69446692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).