methyl 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]benzoate

C22H14ClF3N2O6 — CID 12912620

IUPACmethyl 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H14ClF3N2O6/c1-33-21(30)14-4-2-3-5-17(14)27-20(29)15-11-13(7-8-18(15)28(31)32)34-19-9-6-12(10-16(19)23)22(24,25)26/h2-11H,1H3,(H,27,29)
InChIKeyHDINPOLBJJHZGB-UHFFFAOYSA-N
MW494.81 g/mol
LogP6.10
Rot. Bonds6

About methyl 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]benzoate

methyl 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]benzoate (PubChem CID 12912620) has the molecular formula C22H14ClF3N2O6 and a molecular weight of 494.81 g/mol. Its IUPAC name is methyl 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]benzoate
PubChem CID12912620
Molecular FormulaC22H14ClF3N2O6
Molecular Weight494.81 g/mol
Exact Mass494.05
IUPAC Namemethyl 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H14ClF3N2O6/c1-33-21(30)14-4-2-3-5-17(14)27-20(29)15-11-13(7-8-18(15)28(31)32)34-19-9-6-12(10-16(19)23)22(24,25)26/h2-11H,1H3,(H,27,29)
InChIKeyHDINPOLBJJHZGB-UHFFFAOYSA-N
XLogP6.10
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.81
LogP ≤ 56.10
H-Bond Donors ≤ 51
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

methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
(2-methoxy-2-oxo-1-phenylethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19087542
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
N-[(2-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide
CID 56639420
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-(2-sulfanylethyl)benzamide
CID 13259765
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
3-methylbut-2-en-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 20665939
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-2-nitrobenzamide
CID 56616906
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(3,4-dichlorophenyl)sulfamoyl]-2-nitrobenzamide
CID 154187119
methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-propanoylbenzenecarboximidate
CID 15592972

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]benzoate?
The IUPAC name of methyl 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]benzoate (CID 12912620) is methyl 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]benzoate?
The InChIKey is HDINPOLBJJHZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N2O6/c1-33-21(30)14-4-2-3-5-17(14)27-20(29)15-11-13(7-8-18(15)28(31)32)34-19-9-6-12(10-16(19)23)22(24,25)26/h2-11H,1H3,(H,27,29).
What are the key properties of methyl 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]benzoate?
methyl 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]benzoate has a molecular weight of 494.81 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]benzoate is sourced from PubChem (CID 12912620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).