2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-[(E)-prop-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

C24H24N2O6 — CID 70092479

IUPAC2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-[(E)-prop-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESC/C=C/C1(C)NC(C)=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C1(C(=O)O)c1ccccc1
InChIInChI=1S/C24H24N2O6/c1-4-13-23(3)24(22(29)30,17-10-6-5-7-11-17)20(19(21(27)28)15(2)25-23)16-9-8-12-18(14-16)26(31)32/h4-14,20,25H,1-3H3,(H,27,28)(H,29,30)/b13-4+
InChIKeyPXTOZBUBNAQREM-YIXHJXPBSA-N
MW436.46 g/mol
LogP4.00
Rot. Bonds6

About 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-[(E)-prop-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-[(E)-prop-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 70092479) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-[(E)-prop-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-[(E)-prop-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID70092479
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-[(E)-prop-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESC/C=C/C1(C)NC(C)=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C1(C(=O)O)c1ccccc1
InChIInChI=1S/C24H24N2O6/c1-4-13-23(3)24(22(29)30,17-10-6-5-7-11-17)20(19(21(27)28)15(2)25-23)16-9-8-12-18(14-16)26(31)32/h4-14,20,25H,1-3H3,(H,27,28)(H,29,30)/b13-4+
InChIKeyPXTOZBUBNAQREM-YIXHJXPBSA-N
XLogP4.00
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-propyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 174540404
(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935
2-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid
CID 175060204
5-[(2E,4E)-hexa-2,4-dienoxy]carbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 14877574
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
2-amino-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 21486008
(4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 102121500
2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylic acid
CID 20548335
5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70042847
2,6-dimethyl-4-(3-nitrophenyl)-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70155793
6-methyl-8-(3-nitrophenyl)-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid
CID 70040968
bis(hexa-2,4-dienyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 86741578

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-[(E)-prop-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-[(E)-prop-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 70092479) is 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-[(E)-prop-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-[(E)-prop-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-[(E)-prop-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is C/C=C/C1(C)NC(C)=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C1(C(=O)O)c1ccccc1.
What is the InChIKey of 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-[(E)-prop-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is PXTOZBUBNAQREM-YIXHJXPBSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-4-13-23(3)24(22(29)30,17-10-6-5-7-11-17)20(19(21(27)28)15(2)25-23)16-9-8-12-18(14-16)26(31)32/h4-14,20,25H,1-3H3,(H,27,28)(H,29,30)/b13-4+.
What are the key properties of 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-[(E)-prop-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-[(E)-prop-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 436.46 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-[(E)-prop-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70092479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).