dimethyl 1-(4-ethoxycarbonylphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

C25H24N2O8 — CID 1303395

IUPACdimethyl 1-(4-ethoxycarbonylphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1ccc(N2C=C(C(=O)OC)C(c3ccc(C)c([N+](=O)[O-])c3)C(C(=O)OC)=C2)cc1
InChIInChI=1S/C25H24N2O8/c1-5-35-23(28)16-8-10-18(11-9-16)26-13-19(24(29)33-3)22(20(14-26)25(30)34-4)17-7-6-15(2)21(12-17)27(31)32/h6-14,22H,5H2,1-4H3
InChIKeyOHTLYWOZLAEVJI-UHFFFAOYSA-N
MW480.47 g/mol
LogP3.80
Rot. Bonds7

About dimethyl 1-(4-ethoxycarbonylphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-(4-ethoxycarbonylphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1303395) has the molecular formula C25H24N2O8 and a molecular weight of 480.47 g/mol. Its IUPAC name is dimethyl 1-(4-ethoxycarbonylphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-ethoxycarbonylphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1303395
Molecular FormulaC25H24N2O8
Molecular Weight480.47 g/mol
Exact Mass480.15
IUPAC Namedimethyl 1-(4-ethoxycarbonylphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1ccc(N2C=C(C(=O)OC)C(c3ccc(C)c([N+](=O)[O-])c3)C(C(=O)OC)=C2)cc1
InChIInChI=1S/C25H24N2O8/c1-5-35-23(28)16-8-10-18(11-9-16)26-13-19(24(29)33-3)22(20(14-26)25(30)34-4)17-7-6-15(2)21(12-17)27(31)32/h6-14,22H,5H2,1-4H3
InChIKeyOHTLYWOZLAEVJI-UHFFFAOYSA-N
XLogP3.80
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 1-(3,4-difluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1313770
dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1307529
dimethyl 4-(4-methyl-3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 1299724
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
diethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 2171479
diethyl 4-(3,4-dichlorophenyl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1039509
diethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 26874274
dimethyl 4-(4-chloro-3-nitrophenyl)-1-cyclopentyl-4H-pyridine-3,5-dicarboxylate
CID 1332764
diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1256229
diethyl 4-(4-fluorophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 2233361
diethyl 1-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 3792591
(3-methoxycarbonylphenyl)methyl 4-methyl-3-nitrobenzoate
CID 957055

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-ethoxycarbonylphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-(4-ethoxycarbonylphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 1303395) is dimethyl 1-(4-ethoxycarbonylphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-ethoxycarbonylphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-ethoxycarbonylphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)c1ccc(N2C=C(C(=O)OC)C(c3ccc(C)c([N+](=O)[O-])c3)C(C(=O)OC)=C2)cc1.
What is the InChIKey of dimethyl 1-(4-ethoxycarbonylphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is OHTLYWOZLAEVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O8/c1-5-35-23(28)16-8-10-18(11-9-16)26-13-19(24(29)33-3)22(20(14-26)25(30)34-4)17-7-6-15(2)21(12-17)27(31)32/h6-14,22H,5H2,1-4H3.
What are the key properties of dimethyl 1-(4-ethoxycarbonylphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-(4-ethoxycarbonylphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 480.47 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-ethoxycarbonylphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1303395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).