4-(3-chlorophenyl)-2-methyl-6-(4-methylphenyl)-5-nitro-1,4-dihydropyridine-3-carboxylic acid

C20H17ClN2O4 — CID 44543790

IUPAC4-(3-chlorophenyl)-2-methyl-6-(4-methylphenyl)-5-nitro-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)C([N+](=O)[O-])=C(c2ccc(C)cc2)N1
InChIInChI=1S/C20H17ClN2O4/c1-11-6-8-13(9-7-11)18-19(23(26)27)17(14-4-3-5-15(21)10-14)16(20(24)25)12(2)22-18/h3-10,17,22H,1-2H3,(H,24,25)
InChIKeyWPUJCWUWGQICOP-UHFFFAOYSA-N
MW384.82 g/mol
LogP4.34
Rot. Bonds4

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

4-(3-chlorophenyl)-2-methyl-6-(4-methylphenyl)-5-nitro-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 44543790) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-methyl-6-(4-methylphenyl)-5-nitro-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-methyl-6-(4-methylphenyl)-5-nitro-1,4-dihydropyridine-3-carboxylic acid
PubChem CID44543790
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Name4-(3-chlorophenyl)-2-methyl-6-(4-methylphenyl)-5-nitro-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)C([N+](=O)[O-])=C(c2ccc(C)cc2)N1
InChIInChI=1S/C20H17ClN2O4/c1-11-6-8-13(9-7-11)18-19(23(26)27)17(14-4-3-5-15(21)10-14)16(20(24)25)12(2)22-18/h3-10,17,22H,1-2H3,(H,24,25)
InChIKeyWPUJCWUWGQICOP-UHFFFAOYSA-N
XLogP4.34
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-chlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 18318293
4-(3-chlorophenyl)-2-methyl-5-nitro-6-(2,4,6-trifluorophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 44543792
4-(3-chlorophenyl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid
CID 19856729
(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935
4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22250345
5-benzhydryloxycarbonyl-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 58913030
4-(2,3-dichlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 19796507
4-(2-chlorophenyl)-2-methyl-5-nitro-6-(2,4,6-trifluorophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 44543791
[4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-phenylmethanone
CID 171904983
4-(3-chlorophenyl)-2,6-dimethyl-5-(4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxylic acid
CID 18318320
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
molecular iodine;nitromethane;(4S)-2,5,6-trimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 158478897

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-methyl-6-(4-methylphenyl)-5-nitro-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-2-methyl-6-(4-methylphenyl)-5-nitro-1,4-dihydropyridine-3-carboxylic acid (CID 44543790) is 4-(3-chlorophenyl)-2-methyl-6-(4-methylphenyl)-5-nitro-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-2-methyl-6-(4-methylphenyl)-5-nitro-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-2-methyl-6-(4-methylphenyl)-5-nitro-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(Cl)c2)C([N+](=O)[O-])=C(c2ccc(C)cc2)N1.
What is the InChIKey of 4-(3-chlorophenyl)-2-methyl-6-(4-methylphenyl)-5-nitro-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is WPUJCWUWGQICOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4/c1-11-6-8-13(9-7-11)18-19(23(26)27)17(14-4-3-5-15(21)10-14)16(20(24)25)12(2)22-18/h3-10,17,22H,1-2H3,(H,24,25).
What are the key properties of 4-(3-chlorophenyl)-2-methyl-6-(4-methylphenyl)-5-nitro-1,4-dihydropyridine-3-carboxylic acid?
4-(3-chlorophenyl)-2-methyl-6-(4-methylphenyl)-5-nitro-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 384.82 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-methyl-6-(4-methylphenyl)-5-nitro-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 44543790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).