ethyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate

C21H20ClNO2 — CID 45483909

IUPACethyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C=CC1c1ccccc1
InChIInChI=1S/C21H20ClNO2/c1-3-25-21(24)20-15(2)23(18-11-9-17(22)10-12-18)14-13-19(20)16-7-5-4-6-8-16/h4-14,19H,3H2,1-2H3
InChIKeyLACDEMZVQFKJDD-UHFFFAOYSA-N
MW353.85 g/mol
LogP5.29
Rot. Bonds4

About ethyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate

ethyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate (PubChem CID 45483909) has the molecular formula C21H20ClNO2 and a molecular weight of 353.85 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
PubChem CID45483909
Molecular FormulaC21H20ClNO2
Molecular Weight353.85 g/mol
Exact Mass353.12
IUPAC Nameethyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C=CC1c1ccccc1
InChIInChI=1S/C21H20ClNO2/c1-3-25-21(24)20-15(2)23(18-11-9-17(22)10-12-18)14-13-19(20)16-7-5-4-6-8-16/h4-14,19H,3H2,1-2H3
InChIKeyLACDEMZVQFKJDD-UHFFFAOYSA-N
XLogP5.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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 ethyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate (CID 45483909) is ethyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C=CC1c1ccccc1.
What is the InChIKey of ethyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate?
The InChIKey is LACDEMZVQFKJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO2/c1-3-25-21(24)20-15(2)23(18-11-9-17(22)10-12-18)14-13-19(20)16-7-5-4-6-8-16/h4-14,19H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate?
ethyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate has a molecular weight of 353.85 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 45483909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).