[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate

C18H13ClF3N3O6 — CID 35661556

IUPAC[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13ClF3N3O6/c19-13-6-5-12(7-14(13)25(29)30)24-15(26)9-31-16(27)8-23-17(28)10-1-3-11(4-2-10)18(20,21)22/h1-7H,8-9H2,(H,23,28)(H,24,26)
InChIKeyBCANZUAFBKRXMG-UHFFFAOYSA-N
MW459.76 g/mol
LogP3.18
Rot. Bonds7

About [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate

[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate (PubChem CID 35661556) has the molecular formula C18H13ClF3N3O6 and a molecular weight of 459.76 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
PubChem CID35661556
Molecular FormulaC18H13ClF3N3O6
Molecular Weight459.76 g/mol
Exact Mass459.04
IUPAC Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13ClF3N3O6/c19-13-6-5-12(7-14(13)25(29)30)24-15(26)9-31-16(27)8-23-17(28)10-1-3-11(4-2-10)18(20,21)22/h1-7H,8-9H2,(H,23,28)(H,24,26)
InChIKeyBCANZUAFBKRXMG-UHFFFAOYSA-N
XLogP3.18
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.76
LogP ≤ 53.18
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-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate
CID 7768132
(2-anilino-2-oxoethyl) 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877303
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877296
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310803
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335268
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335277
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 27916887
4-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 956247
N'-(4-chloro-3-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108512875
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 2387589
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335306
2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 18285898

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate (CID 35661556) is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate.
What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate is O=C(COC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
The InChIKey is BCANZUAFBKRXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O6/c19-13-6-5-12(7-14(13)25(29)30)24-15(26)9-31-16(27)8-23-17(28)10-1-3-11(4-2-10)18(20,21)22/h1-7H,8-9H2,(H,23,28)(H,24,26).
What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate has a molecular weight of 459.76 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate is sourced from PubChem (CID 35661556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).