[2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate

C17H15F2NO5 — CID 2503995

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)c(OC)c1
InChIInChI=1S/C17H15F2NO5/c1-23-11-4-5-12(15(8-11)24-2)17(22)25-9-16(21)20-14-7-10(18)3-6-13(14)19/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyXSJAIAQXJRGPQQ-UHFFFAOYSA-N
MW351.31 g/mol
LogP2.78
Rot. Bonds6

About [2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate

[2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate (PubChem CID 2503995) has the molecular formula C17H15F2NO5 and a molecular weight of 351.31 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
PubChem CID2503995
Molecular FormulaC17H15F2NO5
Molecular Weight351.31 g/mol
Exact Mass351.09
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)c(OC)c1
InChIInChI=1S/C17H15F2NO5/c1-23-11-4-5-12(15(8-11)24-2)17(22)25-9-16(21)20-14-7-10(18)3-6-13(14)19/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyXSJAIAQXJRGPQQ-UHFFFAOYSA-N
XLogP2.78
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2356553
[2-(2,5-dichloroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2505004
dimethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 2505044
(2-anilino-2-oxoethyl) 2,4-dimethoxybenzoate
CID 2409406
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8610264
[2-(2,5-difluoroanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620176
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7766550
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4-dimethoxybenzoate
CID 2505093
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387880
[2-(4-methoxyanilino)-2-oxoethyl] 2,5-difluorobenzoate
CID 46925007
[2-(2-fluoroanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate
CID 46924950
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823508

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate (CID 2503995) is [2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)c(OC)c1.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate?
The InChIKey is XSJAIAQXJRGPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO5/c1-23-11-4-5-12(15(8-11)24-2)17(22)25-9-16(21)20-14-7-10(18)3-6-13(14)19/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate?
[2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate has a molecular weight of 351.31 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate is sourced from PubChem (CID 2503995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).