methyl 2-chloro-5-[(2,3,4-trifluoro-5-nitrobenzoyl)amino]benzoate

C15H8ClF3N2O5 — CID 110313358

IUPACmethyl 2-chloro-5-[(2,3,4-trifluoro-5-nitrobenzoyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])c(F)c(F)c2F)ccc1Cl
InChIInChI=1S/C15H8ClF3N2O5/c1-26-15(23)7-4-6(2-3-9(7)16)20-14(22)8-5-10(21(24)25)12(18)13(19)11(8)17/h2-5H,1H3,(H,20,22)
InChIKeyNICKUNKPSQDFMF-UHFFFAOYSA-N
MW388.69 g/mol
LogP3.70
Rot. Bonds4

About methyl 2-chloro-5-[(2,3,4-trifluoro-5-nitrobenzoyl)amino]benzoate

methyl 2-chloro-5-[(2,3,4-trifluoro-5-nitrobenzoyl)amino]benzoate (PubChem CID 110313358) has the molecular formula C15H8ClF3N2O5 and a molecular weight of 388.69 g/mol. Its IUPAC name is methyl 2-chloro-5-[(2,3,4-trifluoro-5-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[(2,3,4-trifluoro-5-nitrobenzoyl)amino]benzoate
PubChem CID110313358
Molecular FormulaC15H8ClF3N2O5
Molecular Weight388.69 g/mol
Exact Mass388.01
IUPAC Namemethyl 2-chloro-5-[(2,3,4-trifluoro-5-nitrobenzoyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])c(F)c(F)c2F)ccc1Cl
InChIInChI=1S/C15H8ClF3N2O5/c1-26-15(23)7-4-6(2-3-9(7)16)20-14(22)8-5-10(21(24)25)12(18)13(19)11(8)17/h2-5H,1H3,(H,20,22)
InChIKeyNICKUNKPSQDFMF-UHFFFAOYSA-N
XLogP3.70
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.69
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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

N-(3-acetamidophenyl)-2,3,4-trifluoro-5-nitrobenzamide
CID 110317083
methyl 2-chloro-5-[(2-chloro-4-fluorobenzoyl)amino]benzoate
CID 38236031
ethyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 28575292
2,3,4-trifluoro-N-(2-methoxyphenyl)-5-nitrobenzamide
CID 110317070
2,3,4-trifluoro-5-nitro-N-(2,3,4-trifluorophenyl)benzamide
CID 110317109
2,3,4-trifluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitrobenzamide
CID 110317093
2,3,4-trifluoro-N-(2-methoxy-5-methylphenyl)-5-nitrobenzamide
CID 110317075
methyl 2-chloro-5-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 38236759
methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate
CID 34267022
methyl 2-chloro-5-[(2-iodobenzoyl)amino]benzoate
CID 1312112
methyl 2-chloro-5-[[2-(4-fluorobenzoyl)benzoyl]amino]benzoate
CID 34164218
2-chloro-4,5-difluoro-N-(4-fluoro-3-nitrophenyl)benzamide
CID 26696948

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[(2,3,4-trifluoro-5-nitrobenzoyl)amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[(2,3,4-trifluoro-5-nitrobenzoyl)amino]benzoate (CID 110313358) is methyl 2-chloro-5-[(2,3,4-trifluoro-5-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[(2,3,4-trifluoro-5-nitrobenzoyl)amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[(2,3,4-trifluoro-5-nitrobenzoyl)amino]benzoate is COC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])c(F)c(F)c2F)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[(2,3,4-trifluoro-5-nitrobenzoyl)amino]benzoate?
The InChIKey is NICKUNKPSQDFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF3N2O5/c1-26-15(23)7-4-6(2-3-9(7)16)20-14(22)8-5-10(21(24)25)12(18)13(19)11(8)17/h2-5H,1H3,(H,20,22).
What are the key properties of methyl 2-chloro-5-[(2,3,4-trifluoro-5-nitrobenzoyl)amino]benzoate?
methyl 2-chloro-5-[(2,3,4-trifluoro-5-nitrobenzoyl)amino]benzoate has a molecular weight of 388.69 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[(2,3,4-trifluoro-5-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 110313358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).