methyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate

C16H11F3N2O5 — CID 69206811

IUPACmethyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3N2O5/c1-26-15(23)12-7-6-11(21(24)25)8-13(12)20-14(22)9-2-4-10(5-3-9)16(17,18)19/h2-8H,1H3,(H,20,22)
InChIKeyVKMROODDIZJSDE-UHFFFAOYSA-N
MW368.27 g/mol
LogP3.65
Rot. Bonds4

About methyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate

methyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate (PubChem CID 69206811) has the molecular formula C16H11F3N2O5 and a molecular weight of 368.27 g/mol. Its IUPAC name is methyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate
PubChem CID69206811
Molecular FormulaC16H11F3N2O5
Molecular Weight368.27 g/mol
Exact Mass368.06
IUPAC Namemethyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3N2O5/c1-26-15(23)12-7-6-11(21(24)25)8-13(12)20-14(22)9-2-4-10(5-3-9)16(17,18)19/h2-8H,1H3,(H,20,22)
InChIKeyVKMROODDIZJSDE-UHFFFAOYSA-N
XLogP3.65
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.65
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

N-(2-fluoro-5-nitrophenyl)-4-(trifluoromethyl)benzamide
CID 18190863
methyl 4-chloro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate
CID 2440555
methyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134630374
dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 3325308
dimethyl 2-[[2-(2-chloro-5-nitroanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108513485
methyl 4-chloro-2-[(3-nitrobenzoyl)amino]benzoate
CID 17409028
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitrobenzamide
CID 3582375
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-hydroxybenzoate
CID 86597400
N-(2-acetyl-5-nitrophenyl)benzamide
CID 154214171
methyl 2-hydroxy-3-[(4-nitrobenzoyl)amino]benzoate
CID 71425955
4-nitro-2-(pyridine-4-carbonylamino)benzoic acid
CID 63111000
4-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 871212

Frequently Asked Questions

What is the IUPAC name of methyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate?
The IUPAC name of methyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate (CID 69206811) is methyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate?
The canonical SMILES for methyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate is COC(=O)c1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate?
The InChIKey is VKMROODDIZJSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O5/c1-26-15(23)12-7-6-11(21(24)25)8-13(12)20-14(22)9-2-4-10(5-3-9)16(17,18)19/h2-8H,1H3,(H,20,22).
What are the key properties of methyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate?
methyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate has a molecular weight of 368.27 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate is sourced from PubChem (CID 69206811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).