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

C22H20N2O7 — CID 1298115

IUPACdimethyl 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20N2O7/c1-29-17-10-8-15(9-11-17)23-12-18(21(25)30-2)20(19(13-23)22(26)31-3)14-4-6-16(7-5-14)24(27)28/h4-13,20H,1-3H3
InChIKeyPINIIDDAOCHTPB-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.32
Rot. Bonds6

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

dimethyl 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1298115) has the molecular formula C22H20N2O7 and a molecular weight of 424.41 g/mol. Its IUPAC name is dimethyl 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1298115
Molecular FormulaC22H20N2O7
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Namedimethyl 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20N2O7/c1-29-17-10-8-15(9-11-17)23-12-18(21(25)30-2)20(19(13-23)22(26)31-3)14-4-6-16(7-5-14)24(27)28/h4-13,20H,1-3H3
InChIKeyPINIIDDAOCHTPB-UHFFFAOYSA-N
XLogP3.32
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate 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

dimethyl 4-(3-fluorophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1094572
Dimethyl 1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1297295
dimethyl 1,4-bis(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 1357611
dimethyl 1-(4-methoxyphenyl)-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1547954
Dimethyl 1-(4-methoxybenzyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1314377
diethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 71552873
Diethyl 1-(4-methoxyphenyl)-2,6-dimethyl-4-phenyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1050432
Diethyl 4-(2-ethoxyphenyl)-1-(4-fluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1039600
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-1-(ethoxyphenyl)-4-(3-nitrophenyl)-, diethyl ester
CID 3021448
diethyl 1-(4-methoxyphenyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1215176
Diethyl 4-(4-methoxyphenyl)-1-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2976848
Diethyl 1-(4-methoxybenzyl)-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 4615596

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 1298115) is dimethyl 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of dimethyl 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is PINIIDDAOCHTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7/c1-29-17-10-8-15(9-11-17)23-12-18(21(25)30-2)20(19(13-23)22(26)31-3)14-4-6-16(7-5-14)24(27)28/h4-13,20H,1-3H3.
What are the key properties of dimethyl 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 424.41 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1298115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).