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

C19H22Cl2N2O2 — CID 91564708

IUPAC5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-6-methyl-2-propan-2-yl-4,5-dihydro-2H-pyridine-3-carboxylic acid
SMILESCCC1(C(=O)O)C(C(C)C)N=C(C)C(C#N)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H22Cl2N2O2/c1-5-19(18(24)25)16(13-7-6-12(20)8-15(13)21)14(9-22)11(4)23-17(19)10(2)3/h6-8,10,14,16-17H,5H2,1-4H3,(H,24,25)
InChIKeyFPKRYCDWEAQFTE-UHFFFAOYSA-N
MW381.30 g/mol
LogP5.20
Rot. Bonds4

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

5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-6-methyl-2-propan-2-yl-4,5-dihydro-2H-pyridine-3-carboxylic acid (PubChem CID 91564708) has the molecular formula C19H22Cl2N2O2 and a molecular weight of 381.30 g/mol. Its IUPAC name is 5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-6-methyl-2-propan-2-yl-4,5-dihydro-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-6-methyl-2-propan-2-yl-4,5-dihydro-2H-pyridine-3-carboxylic acid
PubChem CID91564708
Molecular FormulaC19H22Cl2N2O2
Molecular Weight381.30 g/mol
Exact Mass380.11
IUPAC Name5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-6-methyl-2-propan-2-yl-4,5-dihydro-2H-pyridine-3-carboxylic acid
SMILESCCC1(C(=O)O)C(C(C)C)N=C(C)C(C#N)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H22Cl2N2O2/c1-5-19(18(24)25)16(13-7-6-12(20)8-15(13)21)14(9-22)11(4)23-17(19)10(2)3/h6-8,10,14,16-17H,5H2,1-4H3,(H,24,25)
InChIKeyFPKRYCDWEAQFTE-UHFFFAOYSA-N
XLogP5.20
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.30
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-6-methyl-2-propan-2-yl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-6-methyl-2-propan-2-yl-4,5-dihydro-2H-pyridine-3-carboxylic acid (CID 91564708) is 5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-6-methyl-2-propan-2-yl-4,5-dihydro-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-6-methyl-2-propan-2-yl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-6-methyl-2-propan-2-yl-4,5-dihydro-2H-pyridine-3-carboxylic acid is CCC1(C(=O)O)C(C(C)C)N=C(C)C(C#N)C1c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-6-methyl-2-propan-2-yl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
The InChIKey is FPKRYCDWEAQFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O2/c1-5-19(18(24)25)16(13-7-6-12(20)8-15(13)21)14(9-22)11(4)23-17(19)10(2)3/h6-8,10,14,16-17H,5H2,1-4H3,(H,24,25).
What are the key properties of 5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-6-methyl-2-propan-2-yl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-6-methyl-2-propan-2-yl-4,5-dihydro-2H-pyridine-3-carboxylic acid has a molecular weight of 381.30 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-6-methyl-2-propan-2-yl-4,5-dihydro-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 91564708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).