1-(2,5-difluorophenyl)ethyl 2-[(3-nitrobenzoyl)amino]acetate

C17H14F2N2O5 — CID 55910145

IUPAC1-(2,5-difluorophenyl)ethyl 2-[(3-nitrobenzoyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1cc(F)ccc1F
InChIInChI=1S/C17H14F2N2O5/c1-10(14-8-12(18)5-6-15(14)19)26-16(22)9-20-17(23)11-3-2-4-13(7-11)21(24)25/h2-8,10H,9H2,1H3,(H,20,23)
InChIKeyXSSMAEVJZBEGES-UHFFFAOYSA-N
MW364.30 g/mol
LogP2.91
Rot. Bonds6

About 1-(2,5-difluorophenyl)ethyl 2-[(3-nitrobenzoyl)amino]acetate

1-(2,5-difluorophenyl)ethyl 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 55910145) has the molecular formula C17H14F2N2O5 and a molecular weight of 364.30 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)ethyl 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)ethyl 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID55910145
Molecular FormulaC17H14F2N2O5
Molecular Weight364.30 g/mol
Exact Mass364.09
IUPAC Name1-(2,5-difluorophenyl)ethyl 2-[(3-nitrobenzoyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1cc(F)ccc1F
InChIInChI=1S/C17H14F2N2O5/c1-10(14-8-12(18)5-6-15(14)19)26-16(22)9-20-17(23)11-3-2-4-13(7-11)21(24)25/h2-8,10H,9H2,1H3,(H,20,23)
InChIKeyXSSMAEVJZBEGES-UHFFFAOYSA-N
XLogP2.91
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(4-fluorophenyl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843387
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269567
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 55498610
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269498
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269769
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269570
2-(4-ethoxyphenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269466
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269603
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269495
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide
CID 110888918

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)ethyl 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of 1-(2,5-difluorophenyl)ethyl 2-[(3-nitrobenzoyl)amino]acetate (CID 55910145) is 1-(2,5-difluorophenyl)ethyl 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for 1-(2,5-difluorophenyl)ethyl 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for 1-(2,5-difluorophenyl)ethyl 2-[(3-nitrobenzoyl)amino]acetate is CC(OC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)ethyl 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is XSSMAEVJZBEGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O5/c1-10(14-8-12(18)5-6-15(14)19)26-16(22)9-20-17(23)11-3-2-4-13(7-11)21(24)25/h2-8,10H,9H2,1H3,(H,20,23).
What are the key properties of 1-(2,5-difluorophenyl)ethyl 2-[(3-nitrobenzoyl)amino]acetate?
1-(2,5-difluorophenyl)ethyl 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 364.30 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)ethyl 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 55910145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).