5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

C18H23N2O4P — CID 70042847

IUPAC5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCCP(CC)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H23N2O4P/c1-5-25(6-2)17-12(4)19-11(3)15(18(21)22)16(17)13-8-7-9-14(10-13)20(23)24/h7-10,16,19H,5-6H2,1-4H3,(H,21,22)
InChIKeyLNCSFQMVSDSSHH-UHFFFAOYSA-N
MW362.37 g/mol
LogP4.39
Rot. Bonds6

About 5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 70042847) has the molecular formula C18H23N2O4P and a molecular weight of 362.37 g/mol. Its IUPAC name is 5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
PubChem CID70042847
Molecular FormulaC18H23N2O4P
Molecular Weight362.37 g/mol
Exact Mass362.14
IUPAC Name5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCCP(CC)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H23N2O4P/c1-5-25(6-2)17-12(4)19-11(3)15(18(21)22)16(17)13-8-7-9-14(10-13)20(23)24/h7-10,16,19H,5-6H2,1-4H3,(H,21,22)
InChIKeyLNCSFQMVSDSSHH-UHFFFAOYSA-N
XLogP4.39
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 54.39
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935
5-(butanoyloxymethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 150471206
ethyl 5-carboxyoxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70482602
5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 139664237
5-[(2E,4E)-hexa-2,4-dienoxy]carbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 14877574
5-(4-hydroxy-2-methylbutan-2-yl)oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 154477349
(4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 102121500
2,6-dimethyl-4-(3-nitrophenyl)-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70155793
2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propan-2-ylsulfanylethoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70082601
5-[3-(4-hydroxyphenyl)prop-2-ynoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 67913029
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645

Frequently Asked Questions

What is the IUPAC name of 5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (CID 70042847) is 5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is CCP(CC)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is LNCSFQMVSDSSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N2O4P/c1-5-25(6-2)17-12(4)19-11(3)15(18(21)22)16(17)13-8-7-9-14(10-13)20(23)24/h7-10,16,19H,5-6H2,1-4H3,(H,21,22).
What are the key properties of 5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?
5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 362.37 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 70042847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).