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

C23H22N2O7 — CID 1297295

IUPACdimethyl 1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H22N2O7/c1-14-5-6-15(11-20(14)25(28)29)21-18(22(26)31-3)12-24(13-19(21)23(27)32-4)16-7-9-17(30-2)10-8-16/h5-13,21H,1-4H3
InChIKeyCQWFJACPUQVVQZ-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.63
Rot. Bonds6

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

dimethyl 1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1297295) has the molecular formula C23H22N2O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is dimethyl 1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1297295
Molecular FormulaC23H22N2O7
Molecular Weight438.44 g/mol
Exact Mass438.14
IUPAC Namedimethyl 1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H22N2O7/c1-14-5-6-15(11-20(14)25(28)29)21-18(22(26)31-3)12-24(13-19(21)23(27)32-4)16-7-9-17(30-2)10-8-16/h5-13,21H,1-4H3
InChIKeyCQWFJACPUQVVQZ-UHFFFAOYSA-N
XLogP3.63
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.63
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 1297295) is dimethyl 1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of dimethyl 1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is CQWFJACPUQVVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-14-5-6-15(11-20(14)25(28)29)21-18(22(26)31-3)12-24(13-19(21)23(27)32-4)16-7-9-17(30-2)10-8-16/h5-13,21H,1-4H3.
What are the key properties of dimethyl 1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 438.44 g/mol, XLogP of 3.63, 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-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1297295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).