methyl 1-(3-chlorophenyl)-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate

C21H20ClNO2 — CID 24854009

IUPACmethyl 1-(3-chlorophenyl)-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(Cl)c2)C=C(C)C1c1ccccc1
InChIInChI=1S/C21H20ClNO2/c1-14-13-23(18-11-7-10-17(22)12-18)15(2)20(21(24)25-3)19(14)16-8-5-4-6-9-16/h4-13,19H,1-3H3
InChIKeyZJSHLUYNMIWAKU-UHFFFAOYSA-N
MW353.85 g/mol
LogP5.29
Rot. Bonds3

About methyl 1-(3-chlorophenyl)-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate

methyl 1-(3-chlorophenyl)-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate (PubChem CID 24854009) has the molecular formula C21H20ClNO2 and a molecular weight of 353.85 g/mol. Its IUPAC name is methyl 1-(3-chlorophenyl)-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chlorophenyl)-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate
PubChem CID24854009
Molecular FormulaC21H20ClNO2
Molecular Weight353.85 g/mol
Exact Mass353.12
IUPAC Namemethyl 1-(3-chlorophenyl)-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(Cl)c2)C=C(C)C1c1ccccc1
InChIInChI=1S/C21H20ClNO2/c1-14-13-23(18-11-7-10-17(22)12-18)15(2)20(21(24)25-3)19(14)16-8-5-4-6-9-16/h4-13,19H,1-3H3
InChIKeyZJSHLUYNMIWAKU-UHFFFAOYSA-N
XLogP5.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.85
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chlorophenyl)-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate?
The IUPAC name of methyl 1-(3-chlorophenyl)-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate (CID 24854009) is methyl 1-(3-chlorophenyl)-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-chlorophenyl)-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate?
The canonical SMILES for methyl 1-(3-chlorophenyl)-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate is COC(=O)C1=C(C)N(c2cccc(Cl)c2)C=C(C)C1c1ccccc1.
What is the InChIKey of methyl 1-(3-chlorophenyl)-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate?
The InChIKey is ZJSHLUYNMIWAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO2/c1-14-13-23(18-11-7-10-17(22)12-18)15(2)20(21(24)25-3)19(14)16-8-5-4-6-9-16/h4-13,19H,1-3H3.
What are the key properties of methyl 1-(3-chlorophenyl)-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate?
methyl 1-(3-chlorophenyl)-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate has a molecular weight of 353.85 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chlorophenyl)-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 24854009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).