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

C17H13F2N3O6 — CID 9270616

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1ccccc1F)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C17H13F2N3O6/c18-12-4-2-1-3-11(12)17(25)20-8-16(24)28-9-15(23)21-14-7-10(22(26)27)5-6-13(14)19/h1-7H,8-9H2,(H,20,25)(H,21,23)
InChIKeyOCLJPTGONKBHOZ-UHFFFAOYSA-N
MW393.30 g/mol
LogP1.78
Rot. Bonds7

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

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate (PubChem CID 9270616) 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-[(2-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
PubChem CID9270616
Molecular FormulaC17H13F2N3O6
Molecular Weight393.30 g/mol
Exact Mass393.08
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1ccccc1F)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C17H13F2N3O6/c18-12-4-2-1-3-11(12)17(25)20-8-16(24)28-9-15(23)21-14-7-10(22(26)27)5-6-13(14)19/h1-7H,8-9H2,(H,20,25)(H,21,23)
InChIKeyOCLJPTGONKBHOZ-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-[(4-fluorobenzoyl)amino]acetate
CID 7878304
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842444
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 3390113
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633503
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9270497
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 4801774
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4141908
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 4802522
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 2583307
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 8607719
[2-(3-chloroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 2602170
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 4803693

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate (CID 9270616) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate is O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate?
The InChIKey is OCLJPTGONKBHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O6/c18-12-4-2-1-3-11(12)17(25)20-8-16(24)28-9-15(23)21-14-7-10(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-[(2-fluorobenzoyl)amino]acetate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(2-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-[(2-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 9270616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).