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

C22H20ClNO4 — CID 1295292

IUPACdimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClNO4/c1-27-21(25)18-13-24(12-15-6-4-3-5-7-15)14-19(22(26)28-2)20(18)16-8-10-17(23)11-9-16/h3-11,13-14,20H,12H2,1-2H3
InChIKeyZDPLHZDSSMIXGM-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.05
Rot. Bonds5

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

dimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1295292) has the molecular formula C22H20ClNO4 and a molecular weight of 397.86 g/mol. Its IUPAC name is dimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1295292
Molecular FormulaC22H20ClNO4
Molecular Weight397.86 g/mol
Exact Mass397.11
IUPAC Namedimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClNO4/c1-27-21(25)18-13-24(12-15-6-4-3-5-7-15)14-19(22(26)28-2)20(18)16-8-10-17(23)11-9-16/h3-11,13-14,20H,12H2,1-2H3
InChIKeyZDPLHZDSSMIXGM-UHFFFAOYSA-N
XLogP4.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 1-[(4-chlorophenyl)methyl]-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 175446612
dimethyl 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 4591437
dimethyl 4-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4170111
methyl 1-benzyl-4-phenyl-4H-pyridine-3-carboxylate
CID 101023603
dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 2948981
dimethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4089026
dimethyl 4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4114431
dimethyl 4-(4-chlorophenyl)-1-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-3,5-dicarboxylate
CID 4639150
dimethyl 4-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4692682
diethyl 1-[(4-methoxyphenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 17371390
dimethyl 1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1262591
dimethyl 4-(4-chlorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
CID 1257112

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate (CID 1295292) is dimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1ccc(Cl)cc1.
What is the InChIKey of dimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is ZDPLHZDSSMIXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4/c1-27-21(25)18-13-24(12-15-6-4-3-5-7-15)14-19(22(26)28-2)20(18)16-8-10-17(23)11-9-16/h3-11,13-14,20H,12H2,1-2H3.
What are the key properties of dimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 397.86 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1295292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).