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

C22H22ClNO2 — CID 101152106

IUPACethyl 1-(4-chlorophenyl)-2-ethyl-4-phenyl-4H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CC)N(c2ccc(Cl)cc2)C=CC1c1ccccc1
InChIInChI=1S/C22H22ClNO2/c1-3-20-21(22(25)26-4-2)19(16-8-6-5-7-9-16)14-15-24(20)18-12-10-17(23)11-13-18/h5-15,19H,3-4H2,1-2H3
InChIKeyNKJMGNWKQQOSRS-UHFFFAOYSA-N
MW367.88 g/mol
LogP5.68
Rot. Bonds5

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

ethyl 1-(4-chlorophenyl)-2-ethyl-4-phenyl-4H-pyridine-3-carboxylate (PubChem CID 101152106) has the molecular formula C22H22ClNO2 and a molecular weight of 367.88 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)-2-ethyl-4-phenyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)-2-ethyl-4-phenyl-4H-pyridine-3-carboxylate
PubChem CID101152106
Molecular FormulaC22H22ClNO2
Molecular Weight367.88 g/mol
Exact Mass367.13
IUPAC Nameethyl 1-(4-chlorophenyl)-2-ethyl-4-phenyl-4H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CC)N(c2ccc(Cl)cc2)C=CC1c1ccccc1
InChIInChI=1S/C22H22ClNO2/c1-3-20-21(22(25)26-4-2)19(16-8-6-5-7-9-16)14-15-24(20)18-12-10-17(23)11-13-18/h5-15,19H,3-4H2,1-2H3
InChIKeyNKJMGNWKQQOSRS-UHFFFAOYSA-N
XLogP5.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 55.68
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-ethyl-4-phenyl-4H-pyridine-3-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)-2-ethyl-4-phenyl-4H-pyridine-3-carboxylate (CID 101152106) is ethyl 1-(4-chlorophenyl)-2-ethyl-4-phenyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)-2-ethyl-4-phenyl-4H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)-2-ethyl-4-phenyl-4H-pyridine-3-carboxylate is CCOC(=O)C1=C(CC)N(c2ccc(Cl)cc2)C=CC1c1ccccc1.
What is the InChIKey of ethyl 1-(4-chlorophenyl)-2-ethyl-4-phenyl-4H-pyridine-3-carboxylate?
The InChIKey is NKJMGNWKQQOSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO2/c1-3-20-21(22(25)26-4-2)19(16-8-6-5-7-9-16)14-15-24(20)18-12-10-17(23)11-13-18/h5-15,19H,3-4H2,1-2H3.
What are the key properties of ethyl 1-(4-chlorophenyl)-2-ethyl-4-phenyl-4H-pyridine-3-carboxylate?
ethyl 1-(4-chlorophenyl)-2-ethyl-4-phenyl-4H-pyridine-3-carboxylate has a molecular weight of 367.88 g/mol, XLogP of 5.68, 5 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-ethyl-4-phenyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 101152106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).