1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyridin-4-one

C21H17ClF3NO2 — CID 134565294

IUPAC1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyridin-4-one
SMILESCCOc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)cc1=O
InChIInChI=1S/C21H17ClF3NO2/c1-2-28-19-13-26(12-14-7-4-3-5-8-14)17(11-18(19)27)15-9-6-10-16(20(15)22)21(23,24)25/h3-11,13H,2,12H2,1H3
InChIKeyCDAOMOJBMDUMDS-UHFFFAOYSA-N
MW407.82 g/mol
LogP5.63
Rot. Bonds5

About 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyridin-4-one

1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyridin-4-one (PubChem CID 134565294) has the molecular formula C21H17ClF3NO2 and a molecular weight of 407.82 g/mol. Its IUPAC name is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyridin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyridin-4-one
PubChem CID134565294
Molecular FormulaC21H17ClF3NO2
Molecular Weight407.82 g/mol
Exact Mass407.09
IUPAC Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyridin-4-one
SMILESCCOc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)cc1=O
InChIInChI=1S/C21H17ClF3NO2/c1-2-28-19-13-26(12-14-7-4-3-5-8-14)17(11-18(19)27)15-9-6-10-16(20(15)22)21(23,24)25/h3-11,13H,2,12H2,1H3
InChIKeyCDAOMOJBMDUMDS-UHFFFAOYSA-N
XLogP5.63
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.82
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyridin-4-one?
The IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyridin-4-one (CID 134565294) is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyridin-4-one.
What is the SMILES notation for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyridin-4-one?
The canonical SMILES for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyridin-4-one is CCOc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)cc1=O.
What is the InChIKey of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyridin-4-one?
The InChIKey is CDAOMOJBMDUMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO2/c1-2-28-19-13-26(12-14-7-4-3-5-8-14)17(11-18(19)27)15-9-6-10-16(20(15)22)21(23,24)25/h3-11,13H,2,12H2,1H3.
What are the key properties of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyridin-4-one?
1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyridin-4-one has a molecular weight of 407.82 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyridin-4-one is sourced from PubChem (CID 134565294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).