tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methyl-1,4-dihydropyridine-3-carboxylate

C23H29ClN2O2 — CID 69442733

IUPACtert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccc(Cl)cc2)C(C#N)=C(CC(C)(C)C)N1
InChIInChI=1S/C23H29ClN2O2/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/h8-11,20,26H,12H2,1-7H3
InChIKeyPPXBDSMSFBEUTD-UHFFFAOYSA-N
MW400.95 g/mol
LogP5.86
Rot. Bonds3

About tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methyl-1,4-dihydropyridine-3-carboxylate

tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 69442733) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID69442733
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC Nametert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccc(Cl)cc2)C(C#N)=C(CC(C)(C)C)N1
InChIInChI=1S/C23H29ClN2O2/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/h8-11,20,26H,12H2,1-7H3
InChIKeyPPXBDSMSFBEUTD-UHFFFAOYSA-N
XLogP5.86
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.95
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methyl-1,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 51050745
tert-butyl (4S)-6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2140565
tert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3154859
tert-butyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 46949389
(4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 717116
5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid
CID 69447246
tert-butyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 155801856
ditert-butyl 4-(4-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3249136
tert-butyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-3,4-dihydropyridine-3-carboxylate
CID 6968958
benzyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 98220850
tert-butyl 5-amino-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-8-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 23962499
5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 46914021

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 69442733) is tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methyl-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)OC(C)(C)C)C(c2ccc(Cl)cc2)C(C#N)=C(CC(C)(C)C)N1.
What is the InChIKey of tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is PPXBDSMSFBEUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O2/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/h8-11,20,26H,12H2,1-7H3.
What are the key properties of tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 400.95 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 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-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 69442733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).