5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-2-(4-methoxyphenyl)-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid

C23H22Cl2N2O3 — CID 91319035

IUPAC5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-2-(4-methoxyphenyl)-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
SMILESCCC1(C(=O)O)C(c2ccc(OC)cc2)N=C(C)C(C#N)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H22Cl2N2O3/c1-4-23(22(28)29)20(17-10-7-15(24)11-19(17)25)18(12-26)13(2)27-21(23)14-5-8-16(30-3)9-6-14/h5-11,18,20-21H,4H2,1-3H3,(H,28,29)
InChIKeyQMDGLMQNJPTHQW-UHFFFAOYSA-N
MW445.35 g/mol
LogP5.92
Rot. Bonds5

About 5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-2-(4-methoxyphenyl)-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid

5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-2-(4-methoxyphenyl)-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid (PubChem CID 91319035) has the molecular formula C23H22Cl2N2O3 and a molecular weight of 445.35 g/mol. Its IUPAC name is 5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-2-(4-methoxyphenyl)-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-2-(4-methoxyphenyl)-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
PubChem CID91319035
Molecular FormulaC23H22Cl2N2O3
Molecular Weight445.35 g/mol
Exact Mass444.10
IUPAC Name5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-2-(4-methoxyphenyl)-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
SMILESCCC1(C(=O)O)C(c2ccc(OC)cc2)N=C(C)C(C#N)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H22Cl2N2O3/c1-4-23(22(28)29)20(17-10-7-15(24)11-19(17)25)18(12-26)13(2)27-21(23)14-5-8-16(30-3)9-6-14/h5-11,18,20-21H,4H2,1-3H3,(H,28,29)
InChIKeyQMDGLMQNJPTHQW-UHFFFAOYSA-N
XLogP5.92
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.35
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-2-(4-methoxyphenyl)-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-2-(4-methoxyphenyl)-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid (CID 91319035) is 5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-2-(4-methoxyphenyl)-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-2-(4-methoxyphenyl)-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-2-(4-methoxyphenyl)-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid is CCC1(C(=O)O)C(c2ccc(OC)cc2)N=C(C)C(C#N)C1c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-2-(4-methoxyphenyl)-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
The InChIKey is QMDGLMQNJPTHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O3/c1-4-23(22(28)29)20(17-10-7-15(24)11-19(17)25)18(12-26)13(2)27-21(23)14-5-8-16(30-3)9-6-14/h5-11,18,20-21H,4H2,1-3H3,(H,28,29).
What are the key properties of 5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-2-(4-methoxyphenyl)-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-2-(4-methoxyphenyl)-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid has a molecular weight of 445.35 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-2-(4-methoxyphenyl)-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 91319035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).