ethyl 5-cyano-4-(2,4-dichlorophenyl)-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate

C19H20Cl2N2O2 — CID 70946345

IUPACethyl 5-cyano-4-(2,4-dichlorophenyl)-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccc(Cl)cc2Cl)C(C#N)=C(C)N1
InChIInChI=1S/C19H20Cl2N2O2/c1-4-6-16-18(19(24)25-5-2)17(14(10-22)11(3)23-16)13-8-7-12(20)9-15(13)21/h7-9,17,23H,4-6H2,1-3H3
InChIKeyARUKEAOILYOPEQ-UHFFFAOYSA-N
MW379.29 g/mol
LogP5.10
Rot. Bonds5

About ethyl 5-cyano-4-(2,4-dichlorophenyl)-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate

ethyl 5-cyano-4-(2,4-dichlorophenyl)-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 70946345) has the molecular formula C19H20Cl2N2O2 and a molecular weight of 379.29 g/mol. Its IUPAC name is ethyl 5-cyano-4-(2,4-dichlorophenyl)-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-4-(2,4-dichlorophenyl)-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
PubChem CID70946345
Molecular FormulaC19H20Cl2N2O2
Molecular Weight379.29 g/mol
Exact Mass378.09
IUPAC Nameethyl 5-cyano-4-(2,4-dichlorophenyl)-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccc(Cl)cc2Cl)C(C#N)=C(C)N1
InChIInChI=1S/C19H20Cl2N2O2/c1-4-6-16-18(19(24)25-5-2)17(14(10-22)11(3)23-16)13-8-7-12(20)9-15(13)21/h7-9,17,23H,4-6H2,1-3H3
InChIKeyARUKEAOILYOPEQ-UHFFFAOYSA-N
XLogP5.10
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.29
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11717556
propyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 11517128
methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11501673
4-(2-chlorophenyl)-5-cyano-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridine-2-carboxylic acid
CID 101086275
ethyl 4-(3-chlorophenyl)-5-cyano-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 19823417
3,3-dimethylbutyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 11712123
ethyl (7R)-7-(2,4-dichlorophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137085147
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2817097
ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 28558592
prop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3485504
ethyl (4R)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1099567
ethyl 5-cyano-2-[(3,4-dichlorophenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 15050350

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-(2,4-dichlorophenyl)-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-4-(2,4-dichlorophenyl)-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate (CID 70946345) is ethyl 5-cyano-4-(2,4-dichlorophenyl)-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-4-(2,4-dichlorophenyl)-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-4-(2,4-dichlorophenyl)-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccc(Cl)cc2Cl)C(C#N)=C(C)N1.
What is the InChIKey of ethyl 5-cyano-4-(2,4-dichlorophenyl)-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is ARUKEAOILYOPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O2/c1-4-6-16-18(19(24)25-5-2)17(14(10-22)11(3)23-16)13-8-7-12(20)9-15(13)21/h7-9,17,23H,4-6H2,1-3H3.
What are the key properties of ethyl 5-cyano-4-(2,4-dichlorophenyl)-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate?
ethyl 5-cyano-4-(2,4-dichlorophenyl)-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 379.29 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-4-(2,4-dichlorophenyl)-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70946345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).