4-(3-chlorophenyl)-5-[(2-ethenylphenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid

C23H21ClN2O3 — CID 174433478

IUPAC4-(3-chlorophenyl)-5-[(2-ethenylphenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESC=Cc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc(Cl)c1
InChIInChI=1S/C23H21ClN2O3/c1-4-15-8-5-6-11-18(15)26-22(27)19-13(2)25-14(3)20(23(28)29)21(19)16-9-7-10-17(24)12-16/h4-12,21,25H,1H2,2-3H3,(H,26,27)(H,28,29)
InChIKeyARDDFADLUKROAS-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.94
Rot. Bonds5

About 4-(3-chlorophenyl)-5-[(2-ethenylphenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid

4-(3-chlorophenyl)-5-[(2-ethenylphenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 174433478) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-5-[(2-ethenylphenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-5-[(2-ethenylphenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID174433478
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Name4-(3-chlorophenyl)-5-[(2-ethenylphenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESC=Cc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc(Cl)c1
InChIInChI=1S/C23H21ClN2O3/c1-4-15-8-5-6-11-18(15)26-22(27)19-13(2)25-14(3)20(23(28)29)21(19)16-9-7-10-17(24)12-16/h4-12,21,25H,1H2,2-3H3,(H,26,27)(H,28,29)
InChIKeyARDDFADLUKROAS-UHFFFAOYSA-N
XLogP4.94
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(3-chlorophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1136533
4-(3-chlorophenyl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid
CID 19856729
4-(3-chlorophenyl)-2,6-dimethyl-5-(3-pyridin-4-ylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70156400
5-benzhydryloxycarbonyl-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 58913030
4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22250345
4-(3-chlorophenyl)-2,6-dimethyl-5-(4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxylic acid
CID 18318320
4-(3-chlorophenyl)-5-[(E)-3-(2-methoxyphenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 22949270
4-(3-chlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 18318293
3-O-ethyl 5-O-prop-2-enyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3042518
4-(3-chlorophenyl)-2,6-dimethyl-5-(3-phenylprop-2-ynoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid
CID 22949265
(4R)-4-(3-chlorophenyl)-N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27600976
4-(4-chlorophenyl)-2,6-dimethyl-3-N,5-N-diphenyl-1,4-dihydropyridine-3,5-dicarboxamide
CID 991929

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-5-[(2-ethenylphenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-5-[(2-ethenylphenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (CID 174433478) is 4-(3-chlorophenyl)-5-[(2-ethenylphenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-5-[(2-ethenylphenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-5-[(2-ethenylphenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is C=Cc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-5-[(2-ethenylphenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is ARDDFADLUKROAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-4-15-8-5-6-11-18(15)26-22(27)19-13(2)25-14(3)20(23(28)29)21(19)16-9-7-10-17(24)12-16/h4-12,21,25H,1H2,2-3H3,(H,26,27)(H,28,29).
What are the key properties of 4-(3-chlorophenyl)-5-[(2-ethenylphenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
4-(3-chlorophenyl)-5-[(2-ethenylphenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 408.89 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-5-[(2-ethenylphenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 174433478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).