[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3,4-dimethoxybenzoate

C17H14F3NO5 — CID 2349931

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc1OC
InChIInChI=1S/C17H14F3NO5/c1-24-12-6-3-9(7-13(12)25-2)17(23)26-8-14(22)21-11-5-4-10(18)15(19)16(11)20/h3-7H,8H2,1-2H3,(H,21,22)
InChIKeyUXHNECCQJXQBIW-UHFFFAOYSA-N
MW369.30 g/mol
LogP2.92
Rot. Bonds6

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3,4-dimethoxybenzoate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3,4-dimethoxybenzoate (PubChem CID 2349931) has the molecular formula C17H14F3NO5 and a molecular weight of 369.30 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3,4-dimethoxybenzoate
PubChem CID2349931
Molecular FormulaC17H14F3NO5
Molecular Weight369.30 g/mol
Exact Mass369.08
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc1OC
InChIInChI=1S/C17H14F3NO5/c1-24-12-6-3-9(7-13(12)25-2)17(23)26-8-14(22)21-11-5-4-10(18)15(19)16(11)20/h3-7H,8H2,1-2H3,(H,21,22)
InChIKeyUXHNECCQJXQBIW-UHFFFAOYSA-N
XLogP2.92
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 7991426
3,4-dimethoxy-N-(2,3,4-trifluorophenyl)benzamide
CID 4879673
[2-(2,6-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2592169
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903222
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] naphthalene-2-carboxylate
CID 7698478
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607054
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903793
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 2571799
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-methoxynaphthalene-2-carboxylate
CID 7376958
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859616
[2-(3,5-dichloroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 1191663
[2-(2,3-dimethylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 724451

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3,4-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3,4-dimethoxybenzoate (CID 2349931) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc1OC.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3,4-dimethoxybenzoate?
The InChIKey is UXHNECCQJXQBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO5/c1-24-12-6-3-9(7-13(12)25-2)17(23)26-8-14(22)21-11-5-4-10(18)15(19)16(11)20/h3-7H,8H2,1-2H3,(H,21,22).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3,4-dimethoxybenzoate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3,4-dimethoxybenzoate has a molecular weight of 369.30 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 2349931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).