3-[5-chloro-1-ethyl-6-oxo-2-(2,4,6-trifluorophenyl)-3-pyridinyl]-5-methyl-1,2-oxazole-4-carbaldehyde

C18H12ClF3N2O3 — CID 142496601

IUPAC3-[5-chloro-1-ethyl-6-oxo-2-(2,4,6-trifluorophenyl)-3-pyridinyl]-5-methyl-1,2-oxazole-4-carbaldehyde
SMILESCCn1c(-c2c(F)cc(F)cc2F)c(-c2noc(C)c2C=O)cc(Cl)c1=O
InChIInChI=1S/C18H12ClF3N2O3/c1-3-24-17(15-13(21)4-9(20)5-14(15)22)10(6-12(19)18(24)26)16-11(7-25)8(2)27-23-16/h4-7H,3H2,1-2H3
InChIKeyGUUKNPSOUKUUIF-UHFFFAOYSA-N
MW396.75 g/mol
LogP4.38
Rot. Bonds4

About 3-[5-chloro-1-ethyl-6-oxo-2-(2,4,6-trifluorophenyl)-3-pyridinyl]-5-methyl-1,2-oxazole-4-carbaldehyde

3-[5-chloro-1-ethyl-6-oxo-2-(2,4,6-trifluorophenyl)-3-pyridinyl]-5-methyl-1,2-oxazole-4-carbaldehyde (PubChem CID 142496601) has the molecular formula C18H12ClF3N2O3 and a molecular weight of 396.75 g/mol. Its IUPAC name is 3-[5-chloro-1-ethyl-6-oxo-2-(2,4,6-trifluorophenyl)-3-pyridinyl]-5-methyl-1,2-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[5-chloro-1-ethyl-6-oxo-2-(2,4,6-trifluorophenyl)-3-pyridinyl]-5-methyl-1,2-oxazole-4-carbaldehyde
PubChem CID142496601
Molecular FormulaC18H12ClF3N2O3
Molecular Weight396.75 g/mol
Exact Mass396.05
IUPAC Name3-[5-chloro-1-ethyl-6-oxo-2-(2,4,6-trifluorophenyl)-3-pyridinyl]-5-methyl-1,2-oxazole-4-carbaldehyde
SMILESCCn1c(-c2c(F)cc(F)cc2F)c(-c2noc(C)c2C=O)cc(Cl)c1=O
InChIInChI=1S/C18H12ClF3N2O3/c1-3-24-17(15-13(21)4-9(20)5-14(15)22)10(6-12(19)18(24)26)16-11(7-25)8(2)27-23-16/h4-7H,3H2,1-2H3
InChIKeyGUUKNPSOUKUUIF-UHFFFAOYSA-N
XLogP4.38
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.75
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-[3-(dimethylamino)prop-2-enoyl]-1-ethyl-6-(2,4,6-trifluorophenyl)pyridin-2-one
CID 142452921
3-bromo-5-(2-chlorophenyl)-1-ethyl-6-(2,4,6-trifluorophenyl)pyridin-2-one
CID 142452788
3-chloro-1-ethyl-5-propan-2-yl-6-(2,4,6-trifluorophenyl)pyridin-2-one;1-ethyl-5-propan-2-yl-6-(2,4,6-trifluorophenyl)pyridin-2-one
CID 158808152
3-chloro-1-ethyl-5-(2,2,2-trifluoro-1-methoxyethyl)-6-(2,4,6-trifluorophenyl)pyridin-2-one
CID 142452810
4-[5-chloro-3-(2-chlorophenyl)-1-ethyl-6-oxo-2-pyridinyl]-3,5-difluorobenzonitrile
CID 142452779
5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carbaldehyde;5-chloro-2-(2,6-difluorophenyl)-1-ethyl-6-oxopyridine-3-carboxylic acid
CID 157135187
5-chloro-3-(2,4,5-trifluorophenyl)-1,2-oxazole-4-carbaldehyde
CID 131867531
5-(4-bromopyrazol-1-yl)-3-chloro-1-ethyl-6-(2,4,6-trifluorophenyl)pyridin-2-one;5-(4-bromopyrazol-1-yl)-1-ethyl-6-(2,4,6-trifluorophenyl)pyridin-2-one
CID 157320223
3-chloro-5-(2-chloro-3-pyridinyl)-1-ethyl-6-(4-fluorophenyl)pyridin-2-one
CID 142405829
3-chloro-6-(2,6-difluorophenyl)-5-(2,3-dimethylbutan-2-yl)-1-ethylpyridin-2-one
CID 146396991
3-(2,6-dichlorophenyl)-4-[(E)-2-methoxyethenyl]-5-methyl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde
CID 165035091
5-(4-chloropyrazol-1-yl)-1-ethyl-3-iodo-6-(2,4,6-trifluorophenyl)pyridin-2-one;5-(4-chloropyrazol-1-yl)-1-ethyl-3-methyl-6-(2,4,6-trifluorophenyl)pyridin-2-one
CID 157074543

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-ethyl-6-oxo-2-(2,4,6-trifluorophenyl)-3-pyridinyl]-5-methyl-1,2-oxazole-4-carbaldehyde?
The IUPAC name of 3-[5-chloro-1-ethyl-6-oxo-2-(2,4,6-trifluorophenyl)-3-pyridinyl]-5-methyl-1,2-oxazole-4-carbaldehyde (CID 142496601) is 3-[5-chloro-1-ethyl-6-oxo-2-(2,4,6-trifluorophenyl)-3-pyridinyl]-5-methyl-1,2-oxazole-4-carbaldehyde.
What is the SMILES notation for 3-[5-chloro-1-ethyl-6-oxo-2-(2,4,6-trifluorophenyl)-3-pyridinyl]-5-methyl-1,2-oxazole-4-carbaldehyde?
The canonical SMILES for 3-[5-chloro-1-ethyl-6-oxo-2-(2,4,6-trifluorophenyl)-3-pyridinyl]-5-methyl-1,2-oxazole-4-carbaldehyde is CCn1c(-c2c(F)cc(F)cc2F)c(-c2noc(C)c2C=O)cc(Cl)c1=O.
What is the InChIKey of 3-[5-chloro-1-ethyl-6-oxo-2-(2,4,6-trifluorophenyl)-3-pyridinyl]-5-methyl-1,2-oxazole-4-carbaldehyde?
The InChIKey is GUUKNPSOUKUUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O3/c1-3-24-17(15-13(21)4-9(20)5-14(15)22)10(6-12(19)18(24)26)16-11(7-25)8(2)27-23-16/h4-7H,3H2,1-2H3.
What are the key properties of 3-[5-chloro-1-ethyl-6-oxo-2-(2,4,6-trifluorophenyl)-3-pyridinyl]-5-methyl-1,2-oxazole-4-carbaldehyde?
3-[5-chloro-1-ethyl-6-oxo-2-(2,4,6-trifluorophenyl)-3-pyridinyl]-5-methyl-1,2-oxazole-4-carbaldehyde has a molecular weight of 396.75 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-ethyl-6-oxo-2-(2,4,6-trifluorophenyl)-3-pyridinyl]-5-methyl-1,2-oxazole-4-carbaldehyde is sourced from PubChem (CID 142496601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).