[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-naphthalen-1-ylacetate

C20H12F5NO3 — CID 3399745

IUPAC[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-naphthalen-1-ylacetate
SMILESO=C(COC(=O)Cc1cccc2ccccc12)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H12F5NO3/c21-15-16(22)18(24)20(19(25)17(15)23)26-13(27)9-29-14(28)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,26,27)
InChIKeyBWYLKWPPYPLNKG-UHFFFAOYSA-N
MW409.31 g/mol
LogP4.26
Rot. Bonds5

About [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-naphthalen-1-ylacetate

[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-naphthalen-1-ylacetate (PubChem CID 3399745) has the molecular formula C20H12F5NO3 and a molecular weight of 409.31 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-naphthalen-1-ylacetate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-naphthalen-1-ylacetate
PubChem CID3399745
Molecular FormulaC20H12F5NO3
Molecular Weight409.31 g/mol
Exact Mass409.07
IUPAC Name[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-naphthalen-1-ylacetate
SMILESO=C(COC(=O)Cc1cccc2ccccc12)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H12F5NO3/c21-15-16(22)18(24)20(19(25)17(15)23)26-13(27)9-29-14(28)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,26,27)
InChIKeyBWYLKWPPYPLNKG-UHFFFAOYSA-N
XLogP4.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,6-dimethylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2625274
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-naphthalen-1-ylacetate
CID 2089456
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2625283
[2-(4-acetamidoanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2625330
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-naphthalen-1-ylacetate
CID 9412783
[2-(4-carbamoylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2353518
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2338088
methyl 2-[[2-(2-naphthalen-1-ylacetyl)oxyacetyl]amino]benzoate
CID 2625317
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2079261
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2625138
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 7782738
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2625312

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-naphthalen-1-ylacetate?
The IUPAC name of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-naphthalen-1-ylacetate (CID 3399745) is [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-naphthalen-1-ylacetate.
What is the SMILES notation for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-naphthalen-1-ylacetate?
The canonical SMILES for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-naphthalen-1-ylacetate is O=C(COC(=O)Cc1cccc2ccccc12)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-naphthalen-1-ylacetate?
The InChIKey is BWYLKWPPYPLNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F5NO3/c21-15-16(22)18(24)20(19(25)17(15)23)26-13(27)9-29-14(28)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,26,27).
What are the key properties of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-naphthalen-1-ylacetate?
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-naphthalen-1-ylacetate has a molecular weight of 409.31 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-naphthalen-1-ylacetate is sourced from PubChem (CID 3399745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).