4-(2-chlorophenyl)-5-cyano-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridine-2-carboxylic acid

C17H15ClN2O4 — CID 101086275

IUPAC4-(2-chlorophenyl)-5-cyano-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridine-2-carboxylic acid
SMILESCCOC(=O)C1=C(C(=O)O)NC(C)=C(C#N)C1c1ccccc1Cl
InChIInChI=1S/C17H15ClN2O4/c1-3-24-17(23)14-13(10-6-4-5-7-12(10)18)11(8-19)9(2)20-15(14)16(21)22/h4-7,13,20H,3H2,1-2H3,(H,21,22)
InChIKeySMFKFOXUKXHVKZ-UHFFFAOYSA-N
MW346.77 g/mol
LogP2.73
Rot. Bonds4

About 4-(2-chlorophenyl)-5-cyano-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridine-2-carboxylic acid

4-(2-chlorophenyl)-5-cyano-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridine-2-carboxylic acid (PubChem CID 101086275) has the molecular formula C17H15ClN2O4 and a molecular weight of 346.77 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-5-cyano-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)-5-cyano-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridine-2-carboxylic acid
PubChem CID101086275
Molecular FormulaC17H15ClN2O4
Molecular Weight346.77 g/mol
Exact Mass346.07
IUPAC Name4-(2-chlorophenyl)-5-cyano-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridine-2-carboxylic acid
SMILESCCOC(=O)C1=C(C(=O)O)NC(C)=C(C#N)C1c1ccccc1Cl
InChIInChI=1S/C17H15ClN2O4/c1-3-24-17(23)14-13(10-6-4-5-7-12(10)18)11(8-19)9(2)20-15(14)16(21)22/h4-7,13,20H,3H2,1-2H3,(H,21,22)
InChIKeySMFKFOXUKXHVKZ-UHFFFAOYSA-N
XLogP2.73
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 1316472
ethyl 5-cyano-4-(2,4-dichlorophenyl)-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 70946345
benzyl (4S)-4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 1314748
ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98305223
ethyl 4-(2-benzylsulfanylphenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 13242104
ethyl (4R)-6-(2-butoxy-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28665847
(4S)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-sulfanyl-1,4-dihydropyridine-3-carbonitrile
CID 1388320
prop-2-ynyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 166175181
benzyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 1050735
ethyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 1315279
2-methoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 3160940
ethyl 5-amino-7-(2-chlorophenyl)-6-cyano-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-2-carboxylate
CID 5107788

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-5-cyano-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridine-2-carboxylic acid?
The IUPAC name of 4-(2-chlorophenyl)-5-cyano-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridine-2-carboxylic acid (CID 101086275) is 4-(2-chlorophenyl)-5-cyano-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridine-2-carboxylic acid.
What is the SMILES notation for 4-(2-chlorophenyl)-5-cyano-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridine-2-carboxylic acid?
The canonical SMILES for 4-(2-chlorophenyl)-5-cyano-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridine-2-carboxylic acid is CCOC(=O)C1=C(C(=O)O)NC(C)=C(C#N)C1c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-5-cyano-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridine-2-carboxylic acid?
The InChIKey is SMFKFOXUKXHVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4/c1-3-24-17(23)14-13(10-6-4-5-7-12(10)18)11(8-19)9(2)20-15(14)16(21)22/h4-7,13,20H,3H2,1-2H3,(H,21,22).
What are the key properties of 4-(2-chlorophenyl)-5-cyano-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridine-2-carboxylic acid?
4-(2-chlorophenyl)-5-cyano-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridine-2-carboxylic acid has a molecular weight of 346.77 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-5-cyano-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridine-2-carboxylic acid is sourced from PubChem (CID 101086275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).