2-(3-ethylphenoxy)ethyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate

C18H18F3NO4 — CID 8903016

IUPAC2-(3-ethylphenoxy)ethyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
SMILESCCc1cccc(OCCOC(=O)Cn2cc(C(F)(F)F)ccc2=O)c1
InChIInChI=1S/C18H18F3NO4/c1-2-13-4-3-5-15(10-13)25-8-9-26-17(24)12-22-11-14(18(19,20)21)6-7-16(22)23/h3-7,10-11H,2,8-9,12H2,1H3
InChIKeyJPHGFGSNNMWTHG-UHFFFAOYSA-N
MW369.34 g/mol
LogP3.05
Rot. Bonds7

About 2-(3-ethylphenoxy)ethyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate

2-(3-ethylphenoxy)ethyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate (PubChem CID 8903016) has the molecular formula C18H18F3NO4 and a molecular weight of 369.34 g/mol. Its IUPAC name is 2-(3-ethylphenoxy)ethyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate.

Molecular Properties

Compound Name2-(3-ethylphenoxy)ethyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
PubChem CID8903016
Molecular FormulaC18H18F3NO4
Molecular Weight369.34 g/mol
Exact Mass369.12
IUPAC Name2-(3-ethylphenoxy)ethyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
SMILESCCc1cccc(OCCOC(=O)Cn2cc(C(F)(F)F)ccc2=O)c1
InChIInChI=1S/C18H18F3NO4/c1-2-13-4-3-5-15(10-13)25-8-9-26-17(24)12-22-11-14(18(19,20)21)6-7-16(22)23/h3-7,10-11H,2,8-9,12H2,1H3
InChIKeyJPHGFGSNNMWTHG-UHFFFAOYSA-N
XLogP3.05
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethylphenoxy)ethyl 2-(2-fluorophenoxy)acetate
CID 55316441
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 55315611
(1-amino-1-oxopropan-2-yl) 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 42901397
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 18268883
[2-(3-bromoanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 18280639
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetic acid
CID 702585
propyl 2-(3-ethylphenoxy)acetate
CID 71628037
2-(3-ethylphenoxy)ethyl 2-[(2-phenoxyacetyl)amino]acetate
CID 55303914
N-[(4-ethylphenyl)-(3-fluorophenyl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 47009485
4-O-[2-(3-ethylphenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308189
4-(3-ethylphenoxy)butanamide
CID 82040637
2-(3-ethylphenoxy)ethyl 2-[(2-fluorobenzoyl)amino]acetate
CID 55316806

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylphenoxy)ethyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The IUPAC name of 2-(3-ethylphenoxy)ethyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate (CID 8903016) is 2-(3-ethylphenoxy)ethyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate.
What is the SMILES notation for 2-(3-ethylphenoxy)ethyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The canonical SMILES for 2-(3-ethylphenoxy)ethyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate is CCc1cccc(OCCOC(=O)Cn2cc(C(F)(F)F)ccc2=O)c1.
What is the InChIKey of 2-(3-ethylphenoxy)ethyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The InChIKey is JPHGFGSNNMWTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4/c1-2-13-4-3-5-15(10-13)25-8-9-26-17(24)12-22-11-14(18(19,20)21)6-7-16(22)23/h3-7,10-11H,2,8-9,12H2,1H3.
What are the key properties of 2-(3-ethylphenoxy)ethyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
2-(3-ethylphenoxy)ethyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate has a molecular weight of 369.34 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylphenoxy)ethyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate is sourced from PubChem (CID 8903016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).