[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-propoxybenzoate

C18H14F5NO4 — CID 7211967

IUPAC[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C18H14F5NO4/c1-2-7-27-10-5-3-9(4-6-10)18(26)28-8-11(25)24-17-15(22)13(20)12(19)14(21)16(17)23/h3-6H,2,7-8H2,1H3,(H,24,25)
InChIKeyWRRIGRSJUTXMRA-UHFFFAOYSA-N
MW403.30 g/mol
LogP3.97
Rot. Bonds7

About [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-propoxybenzoate

[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-propoxybenzoate (PubChem CID 7211967) has the molecular formula C18H14F5NO4 and a molecular weight of 403.30 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-propoxybenzoate
PubChem CID7211967
Molecular FormulaC18H14F5NO4
Molecular Weight403.30 g/mol
Exact Mass403.08
IUPAC Name[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C18H14F5NO4/c1-2-7-27-10-5-3-9(4-6-10)18(26)28-8-11(25)24-17-15(22)13(20)12(19)14(21)16(17)23/h3-6H,2,7-8H2,1H3,(H,24,25)
InChIKeyWRRIGRSJUTXMRA-UHFFFAOYSA-N
XLogP3.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-(4-ethoxyanilino)-2-oxoethyl] 4-propoxybenzoate
CID 7211928
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-propoxybenzoate
CID 7211570
methyl 2-[[2-(4-propoxybenzoyl)oxyacetyl]amino]benzoate
CID 7211925
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-propoxybenzoate
CID 7211957
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-propoxybenzoate
CID 18074969
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-propoxybenzoate
CID 8842622
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-propoxybenzoate
CID 7211911
ethyl 2-[[2-(4-propoxybenzoyl)oxyacetyl]amino]benzoate
CID 7211927
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-(diethylsulfamoyl)benzoate
CID 2557746
propyl 4-butoxybenzoate
CID 43389566
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-butoxybenzoate
CID 8863143
[2-(4-acetamidophenyl)-2-oxoethyl] 4-propoxybenzoate
CID 7211682

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-propoxybenzoate?
The IUPAC name of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-propoxybenzoate (CID 7211967) is [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-propoxybenzoate.
What is the SMILES notation for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-propoxybenzoate?
The canonical SMILES for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-propoxybenzoate is CCCOc1ccc(C(=O)OCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-propoxybenzoate?
The InChIKey is WRRIGRSJUTXMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5NO4/c1-2-7-27-10-5-3-9(4-6-10)18(26)28-8-11(25)24-17-15(22)13(20)12(19)14(21)16(17)23/h3-6H,2,7-8H2,1H3,(H,24,25).
What are the key properties of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-propoxybenzoate?
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-propoxybenzoate has a molecular weight of 403.30 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-propoxybenzoate is sourced from PubChem (CID 7211967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).