2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[2-(2-nitroanilino)ethyl]benzamide

C23H21FN4O5 — CID 26420522

IUPAC2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESO=C(COc1ccccc1C(=O)NCCNc1ccccc1[N+](=O)[O-])Nc1ccccc1F
InChIInChI=1S/C23H21FN4O5/c24-17-8-2-3-9-18(17)27-22(29)15-33-21-12-6-1-7-16(21)23(30)26-14-13-25-19-10-4-5-11-20(19)28(31)32/h1-12,25H,13-15H2,(H,26,30)(H,27,29)
InChIKeyKLNDKBLLIKSOJB-UHFFFAOYSA-N
MW452.44 g/mol
LogP3.59
Rot. Bonds10

About 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[2-(2-nitroanilino)ethyl]benzamide

2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[2-(2-nitroanilino)ethyl]benzamide (PubChem CID 26420522) has the molecular formula C23H21FN4O5 and a molecular weight of 452.44 g/mol. Its IUPAC name is 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[2-(2-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[2-(2-nitroanilino)ethyl]benzamide
PubChem CID26420522
Molecular FormulaC23H21FN4O5
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESO=C(COc1ccccc1C(=O)NCCNc1ccccc1[N+](=O)[O-])Nc1ccccc1F
InChIInChI=1S/C23H21FN4O5/c24-17-8-2-3-9-18(17)27-22(29)15-33-21-12-6-1-7-16(21)23(30)26-14-13-25-19-10-4-5-11-20(19)28(31)32/h1-12,25H,13-15H2,(H,26,30)(H,27,29)
InChIKeyKLNDKBLLIKSOJB-UHFFFAOYSA-N
XLogP3.59
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 40717592
2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 46655559
N-[2-(4-nitroanilino)ethyl]-2-[2-oxo-2-(2-phenylanilino)ethoxy]benzamide
CID 38112705
2-[2-(2-nitroanilino)-2-oxoethoxy]benzamide
CID 38858639
N-(cyclopropylmethyl)-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide
CID 34822016
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[2-(4-methoxyphenoxy)ethyl]benzamide
CID 27173831
5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 36937734
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 26695506
N-(2,4-difluorophenyl)-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide
CID 26360256
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 33261900
[2-(2-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 5127154
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[(4-methoxyphenyl)methyl]benzamide
CID 26365359

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[2-(2-nitroanilino)ethyl]benzamide?
The IUPAC name of 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[2-(2-nitroanilino)ethyl]benzamide (CID 26420522) is 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[2-(2-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[2-(2-nitroanilino)ethyl]benzamide?
The canonical SMILES for 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[2-(2-nitroanilino)ethyl]benzamide is O=C(COc1ccccc1C(=O)NCCNc1ccccc1[N+](=O)[O-])Nc1ccccc1F.
What is the InChIKey of 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[2-(2-nitroanilino)ethyl]benzamide?
The InChIKey is KLNDKBLLIKSOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O5/c24-17-8-2-3-9-18(17)27-22(29)15-33-21-12-6-1-7-16(21)23(30)26-14-13-25-19-10-4-5-11-20(19)28(31)32/h1-12,25H,13-15H2,(H,26,30)(H,27,29).
What are the key properties of 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[2-(2-nitroanilino)ethyl]benzamide?
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[2-(2-nitroanilino)ethyl]benzamide has a molecular weight of 452.44 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[2-(2-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 26420522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).