4-(3-chlorophenyl)-2,6-dimethyl-5-(3-pyridin-4-ylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid

C23H22ClN3O3 — CID 70156400

About 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-pyridin-4-ylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid

4-(3-chlorophenyl)-2,6-dimethyl-5-(3-pyridin-4-ylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 70156400) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-pyridin-4-ylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-pyridin-4-ylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 70156400
• Molecular Formula: C23H22ClN3O3
• Molecular Weight: 423.90 g/mol
• Exact Mass: 423.13
• IUPAC Name: 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-pyridin-4-ylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)NCC=Cc2ccncc2)=C(C)N1
• InChI: InChI=1S/C23H22ClN3O3/c1-14-19(22(28)26-10-4-5-16-8-11-25-12-9-16)21(17-6-3-7-18(24)13-17)20(23(29)30)15(2)27-14/h3-9,11-13,21,27H,10H2,1-2H3,(H,26,28)(H,29,30)
• InChIKey: JHVLZZSQPNHTML-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.90
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-pyridin-4-ylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-pyridin-4-ylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid (CID 70156400) is 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-pyridin-4-ylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-pyridin-4-ylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid?

The canonical SMILES for 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-pyridin-4-ylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)NCC=Cc2ccncc2)=C(C)N1.

What is the InChIKey of 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-pyridin-4-ylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid?

The InChIKey is JHVLZZSQPNHTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-14-19(22(28)26-10-4-5-16-8-11-25-12-9-16)21(17-6-3-7-18(24)13-17)20(23(29)30)15(2)27-14/h3-9,11-13,21,27H,10H2,1-2H3,(H,26,28)(H,29,30).

What are the key properties of 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-pyridin-4-ylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid?

4-(3-chlorophenyl)-2,6-dimethyl-5-(3-pyridin-4-ylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 423.90 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-pyridin-4-ylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 70156400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).