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

C21H17ClN2O6 — CID 1296921

IUPACdimethyl 1-(4-chlorophenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H17ClN2O6/c1-29-20(25)17-11-23(15-9-5-14(22)6-10-15)12-18(21(26)30-2)19(17)13-3-7-16(8-4-13)24(27)28/h3-12,19H,1-2H3
InChIKeyJBTOCWJLCMLJRZ-UHFFFAOYSA-N
MW428.83 g/mol
LogP3.97
Rot. Bonds5

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

dimethyl 1-(4-chlorophenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1296921) has the molecular formula C21H17ClN2O6 and a molecular weight of 428.83 g/mol. Its IUPAC name is dimethyl 1-(4-chlorophenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-chlorophenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1296921
Molecular FormulaC21H17ClN2O6
Molecular Weight428.83 g/mol
Exact Mass428.08
IUPAC Namedimethyl 1-(4-chlorophenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H17ClN2O6/c1-29-20(25)17-11-23(15-9-5-14(22)6-10-15)12-18(21(26)30-2)19(17)13-3-7-16(8-4-13)24(27)28/h3-12,19H,1-2H3
InChIKeyJBTOCWJLCMLJRZ-UHFFFAOYSA-N
XLogP3.97
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.83
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-chlorophenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-(4-chlorophenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 1296921) is dimethyl 1-(4-chlorophenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-chlorophenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-chlorophenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(c2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of dimethyl 1-(4-chlorophenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is JBTOCWJLCMLJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O6/c1-29-20(25)17-11-23(15-9-5-14(22)6-10-15)12-18(21(26)30-2)19(17)13-3-7-16(8-4-13)24(27)28/h3-12,19H,1-2H3.
What are the key properties of dimethyl 1-(4-chlorophenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-(4-chlorophenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 428.83 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-chlorophenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1296921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).