[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate

C17H13F2N3O6 — CID 7878304

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc(F)cc1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C17H13F2N3O6/c18-11-3-1-10(2-4-11)17(25)20-8-16(24)28-9-15(23)21-14-7-12(22(26)27)5-6-13(14)19/h1-7H,8-9H2,(H,20,25)(H,21,23)
InChIKeyZDFFVJPORROXNO-UHFFFAOYSA-N
MW393.30 g/mol
LogP1.78
Rot. Bonds7

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate (PubChem CID 7878304) has the molecular formula C17H13F2N3O6 and a molecular weight of 393.30 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
PubChem CID7878304
Molecular FormulaC17H13F2N3O6
Molecular Weight393.30 g/mol
Exact Mass393.08
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc(F)cc1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C17H13F2N3O6/c18-11-3-1-10(2-4-11)17(25)20-8-16(24)28-9-15(23)21-14-7-12(22(26)27)5-6-13(14)19/h1-7H,8-9H2,(H,20,25)(H,21,23)
InChIKeyZDFFVJPORROXNO-UHFFFAOYSA-N
XLogP1.78
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9270616
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 2362655
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842444
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854403
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
(4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate
CID 7877988
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2355473
N-[3-(2,5-difluoroanilino)-3-oxopropyl]-4-nitrobenzamide
CID 4794523
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate
CID 35660599
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633503
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 2601605
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 35643288

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate (CID 7878304) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate is O=C(COC(=O)CNC(=O)c1ccc(F)cc1)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate?
The InChIKey is ZDFFVJPORROXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O6/c18-11-3-1-10(2-4-11)17(25)20-8-16(24)28-9-15(23)21-14-7-12(22(26)27)5-6-13(14)19/h1-7H,8-9H2,(H,20,25)(H,21,23).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate has a molecular weight of 393.30 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 7878304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).