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

C22H19ClFNO5 — CID 2949038

IUPACdimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2ccc(F)c(Cl)c2)C=C(C(=O)OC)C1c1ccc(OC)cc1
InChIInChI=1S/C22H19ClFNO5/c1-28-15-7-4-13(5-8-15)20-16(21(26)29-2)11-25(12-17(20)22(27)30-3)14-6-9-19(24)18(23)10-14/h4-12,20H,1-3H3
InChIKeyBXDLEXBDHUNSHZ-UHFFFAOYSA-N
MW431.85 g/mol
LogP4.21
Rot. Bonds5

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

dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 2949038) has the molecular formula C22H19ClFNO5 and a molecular weight of 431.85 g/mol. Its IUPAC name is dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID2949038
Molecular FormulaC22H19ClFNO5
Molecular Weight431.85 g/mol
Exact Mass431.09
IUPAC Namedimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2ccc(F)c(Cl)c2)C=C(C(=O)OC)C1c1ccc(OC)cc1
InChIInChI=1S/C22H19ClFNO5/c1-28-15-7-4-13(5-8-15)20-16(21(26)29-2)11-25(12-17(20)22(27)30-3)14-6-9-19(24)18(23)10-14/h4-12,20H,1-3H3
InChIKeyBXDLEXBDHUNSHZ-UHFFFAOYSA-N
XLogP4.21
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.85
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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 4-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4170111
dimethyl 4-(4-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 758715
dimethyl 1-(3,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1313406
dimethyl 4-(3-bromophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1294939
diethyl 1-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 3792591
diethyl 4-(4-bromophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 12574229
dimethyl 1-(3,4-difluorophenyl)-4-(4-methyl-3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1313770
dimethyl 4-(4-chlorophenyl)-1-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-3,5-dicarboxylate
CID 4639150
methyl 5-amino-1-(3-chloro-4-fluorophenyl)pyrazole-3-carboxylate
CID 82305712
dimethyl 4-(5-bromo-2-methoxyphenyl)-1-(3,4-difluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1313734
dimethyl 1-(4-fluorophenyl)-4-(3-hydroxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1261229

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate (CID 2949038) is dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(c2ccc(F)c(Cl)c2)C=C(C(=O)OC)C1c1ccc(OC)cc1.
What is the InChIKey of dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is BXDLEXBDHUNSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO5/c1-28-15-7-4-13(5-8-15)20-16(21(26)29-2)11-25(12-17(20)22(27)30-3)14-6-9-19(24)18(23)10-14/h4-12,20H,1-3H3.
What are the key properties of dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 431.85 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 2949038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).