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

C22H18ClFN2O6 — CID 1307529

IUPACdimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2ccc(F)c(Cl)c2)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H18ClFN2O6/c1-12-4-5-13(8-19(12)26(29)30)20-15(21(27)31-2)10-25(11-16(20)22(28)32-3)14-6-7-18(24)17(23)9-14/h4-11,20H,1-3H3
InChIKeyBJEMXKDMVYFKPR-UHFFFAOYSA-N
MW460.85 g/mol
LogP4.41
Rot. Bonds5

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

dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1307529) has the molecular formula C22H18ClFN2O6 and a molecular weight of 460.85 g/mol. Its IUPAC name is dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1307529
Molecular FormulaC22H18ClFN2O6
Molecular Weight460.85 g/mol
Exact Mass460.08
IUPAC Namedimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2ccc(F)c(Cl)c2)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H18ClFN2O6/c1-12-4-5-13(8-19(12)26(29)30)20-15(21(27)31-2)10-25(11-16(20)22(28)32-3)14-6-7-18(24)17(23)9-14/h4-11,20H,1-3H3
InChIKeyBJEMXKDMVYFKPR-UHFFFAOYSA-N
XLogP4.41
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.85
LogP ≤ 54.41
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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Related Compounds

dimethyl 1-(3,4-difluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1313770
dimethyl 1-(4-ethoxycarbonylphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1303395
dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2949038
dimethyl 4-(4-methyl-3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 1299724
dimethyl 4-(4-chloro-3-nitrophenyl)-1-cyclopentyl-4H-pyridine-3,5-dicarboxylate
CID 1332764
N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline
CID 63536605
3-O-methyl 5-O-propyl 4-(4-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70130404
dimethyl 1-(4-fluorophenyl)-4-(3-hydroxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1261229
diethyl 4-(3,4-dichlorophenyl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1039509
dimethyl 4-(3-bromophenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1295301
methyl 5-amino-1-(3-chloro-4-fluorophenyl)pyrazole-3-carboxylate
CID 82305712
methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate
CID 82195428

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 1307529) is dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(c2ccc(F)c(Cl)c2)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is BJEMXKDMVYFKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O6/c1-12-4-5-13(8-19(12)26(29)30)20-15(21(27)31-2)10-25(11-16(20)22(28)32-3)14-6-7-18(24)17(23)9-14/h4-11,20H,1-3H3.
What are the key properties of dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 460.85 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1307529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).