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

C22H18F2N2O6 — CID 1313770

IUPACdimethyl 1-(3,4-difluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2ccc(F)c(F)c2)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H18F2N2O6/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)14-6-7-17(23)18(24)9-14/h4-11,20H,1-3H3
InChIKeyJDIFLDUKAOSEJK-UHFFFAOYSA-N
MW444.39 g/mol
LogP3.90
Rot. Bonds5

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

dimethyl 1-(3,4-difluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1313770) has the molecular formula C22H18F2N2O6 and a molecular weight of 444.39 g/mol. Its IUPAC name is dimethyl 1-(3,4-difluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3,4-difluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1313770
Molecular FormulaC22H18F2N2O6
Molecular Weight444.39 g/mol
Exact Mass444.11
IUPAC Namedimethyl 1-(3,4-difluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2ccc(F)c(F)c2)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H18F2N2O6/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)14-6-7-17(23)18(24)9-14/h4-11,20H,1-3H3
InChIKeyJDIFLDUKAOSEJK-UHFFFAOYSA-N
XLogP3.90
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 53.90
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-chloro-4-fluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1307529
dimethyl 1-(4-ethoxycarbonylphenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1303395
dimethyl 4-(4-methyl-3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 1299724
dimethyl 4-(5-bromo-2-methoxyphenyl)-1-(3,4-difluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1313734
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
dimethyl 4-(4-chloro-3-nitrophenyl)-1-cyclopentyl-4H-pyridine-3,5-dicarboxylate
CID 1332764
dimethyl 4-(3-bromophenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1295301
dimethyl 4-(3,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 59581798
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 5-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 132543701
methyl 6-methyl-4-(4-methyl-3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 625482

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3,4-difluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-(3,4-difluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 1313770) is dimethyl 1-(3,4-difluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3,4-difluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(3,4-difluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(c2ccc(F)c(F)c2)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of dimethyl 1-(3,4-difluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is JDIFLDUKAOSEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O6/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)14-6-7-17(23)18(24)9-14/h4-11,20H,1-3H3.
What are the key properties of dimethyl 1-(3,4-difluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-(3,4-difluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 444.39 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3,4-difluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1313770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).