2-(5-tert-butyl-2-hydroxyphenyl)-1-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]ethanone

C18H17ClF3NO2 — CID 58148141

IUPAC2-(5-tert-butyl-2-hydroxyphenyl)-1-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]ethanone
SMILESCC(C)(C)c1ccc(O)c(CC(=O)c2cc(Cl)ncc2C(F)(F)F)c1
InChIInChI=1S/C18H17ClF3NO2/c1-17(2,3)11-4-5-14(24)10(6-11)7-15(25)12-8-16(19)23-9-13(12)18(20,21)22/h4-6,8-9,24H,7H2,1-3H3
InChIKeySRZIBNBJXPZLBI-UHFFFAOYSA-N
MW371.79 g/mol
LogP5.18
Rot. Bonds3

About 2-(5-tert-butyl-2-hydroxyphenyl)-1-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]ethanone

2-(5-tert-butyl-2-hydroxyphenyl)-1-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]ethanone (PubChem CID 58148141) has the molecular formula C18H17ClF3NO2 and a molecular weight of 371.79 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-hydroxyphenyl)-1-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]ethanone.

Molecular Properties

Compound Name2-(5-tert-butyl-2-hydroxyphenyl)-1-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]ethanone
PubChem CID58148141
Molecular FormulaC18H17ClF3NO2
Molecular Weight371.79 g/mol
Exact Mass371.09
IUPAC Name2-(5-tert-butyl-2-hydroxyphenyl)-1-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]ethanone
SMILESCC(C)(C)c1ccc(O)c(CC(=O)c2cc(Cl)ncc2C(F)(F)F)c1
InChIInChI=1S/C18H17ClF3NO2/c1-17(2,3)11-4-5-14(24)10(6-11)7-15(25)12-8-16(19)23-9-13(12)18(20,21)22/h4-6,8-9,24H,7H2,1-3H3
InChIKeySRZIBNBJXPZLBI-UHFFFAOYSA-N
XLogP5.18
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.79
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(5-chloro-2-hydroxyphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 5357374
2-Hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)benzaldehyde
CID 59599723
CA standard inhibitor, 4
CID 131635675
CA standard inhibitor, 3
CID 131635674
Methanone,(5-ethyl-2-hydroxyphenyl)-4-pyridinyl-
CID 13838798
3-(tert-Butyl)-2-hydroxy-5-(4-pyridyl)benzaldehyde
CID 135510282
1-(5-Chloro-2-hydroxyphenyl)-3-(3-pyridyl)prop-2-en-1-one
CID 5357219
4-(5-Fluoro-2-hydroxybenzoyl)pyridine
CID 83393117
2-[4-[(2-Chloropyridin-4-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol
CID 10216036
[4-Hydroxy-3,5-di(propan-2-yl)phenyl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 11847973
1-(3-Chloro-4-pyridinyl)-2-[2-hydroxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]ethanone
CID 58148116
2-(2-Hydroxy-5-methylphenyl)-1-[3-(trifluoromethyl)-4-pyridinyl]ethanone
CID 58148138

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-hydroxyphenyl)-1-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]ethanone?
The IUPAC name of 2-(5-tert-butyl-2-hydroxyphenyl)-1-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]ethanone (CID 58148141) is 2-(5-tert-butyl-2-hydroxyphenyl)-1-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]ethanone.
What is the SMILES notation for 2-(5-tert-butyl-2-hydroxyphenyl)-1-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]ethanone?
The canonical SMILES for 2-(5-tert-butyl-2-hydroxyphenyl)-1-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]ethanone is CC(C)(C)c1ccc(O)c(CC(=O)c2cc(Cl)ncc2C(F)(F)F)c1.
What is the InChIKey of 2-(5-tert-butyl-2-hydroxyphenyl)-1-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]ethanone?
The InChIKey is SRZIBNBJXPZLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3NO2/c1-17(2,3)11-4-5-14(24)10(6-11)7-15(25)12-8-16(19)23-9-13(12)18(20,21)22/h4-6,8-9,24H,7H2,1-3H3.
What are the key properties of 2-(5-tert-butyl-2-hydroxyphenyl)-1-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]ethanone?
2-(5-tert-butyl-2-hydroxyphenyl)-1-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]ethanone has a molecular weight of 371.79 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-hydroxyphenyl)-1-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]ethanone is sourced from PubChem (CID 58148141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).