methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(3-fluorophenyl)-2-nitrobenzoate

C21H12ClF4NO5 — CID 54039400

IUPACmethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(3-fluorophenyl)-2-nitrobenzoate
SMILESCOC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)cc(-c2cccc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C21H12ClF4NO5/c1-31-20(28)16-10-14(32-18-6-5-12(8-17(18)22)21(24,25)26)9-15(19(16)27(29)30)11-3-2-4-13(23)7-11/h2-10H,1H3
InChIKeyLLGVRVJSLSMIAI-UHFFFAOYSA-N
MW469.77 g/mol
LogP6.65
Rot. Bonds5

About methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(3-fluorophenyl)-2-nitrobenzoate

methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(3-fluorophenyl)-2-nitrobenzoate (PubChem CID 54039400) has the molecular formula C21H12ClF4NO5 and a molecular weight of 469.77 g/mol. Its IUPAC name is methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(3-fluorophenyl)-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(3-fluorophenyl)-2-nitrobenzoate
PubChem CID54039400
Molecular FormulaC21H12ClF4NO5
Molecular Weight469.77 g/mol
Exact Mass469.03
IUPAC Namemethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(3-fluorophenyl)-2-nitrobenzoate
SMILESCOC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)cc(-c2cccc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C21H12ClF4NO5/c1-31-20(28)16-10-14(32-18-6-5-12(8-17(18)22)21(24,25)26)9-15(19(16)27(29)30)11-3-2-4-13(23)7-11/h2-10H,1H3
InChIKeyLLGVRVJSLSMIAI-UHFFFAOYSA-N
XLogP6.65
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.77
LogP ≤ 56.65
H-Bond Donors ≤ 50
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

methyl 3-carbamoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 70488428
methyl 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]benzoate
CID 12912620
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
CID 162325333
CID 162325333
ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-propylbenzoate
CID 162227165
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-methylprop-2-enyl)-2-nitrobenzoate
CID 151661373
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374
(2-methoxy-2-oxo-1-phenylethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19087542
methyl 6-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenoxy]pyridine-2-carboxylate
CID 170701250
3-methylbut-2-en-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 20665939

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(3-fluorophenyl)-2-nitrobenzoate?
The IUPAC name of methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(3-fluorophenyl)-2-nitrobenzoate (CID 54039400) is methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(3-fluorophenyl)-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(3-fluorophenyl)-2-nitrobenzoate?
The canonical SMILES for methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(3-fluorophenyl)-2-nitrobenzoate is COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)cc(-c2cccc(F)c2)c1[N+](=O)[O-].
What is the InChIKey of methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(3-fluorophenyl)-2-nitrobenzoate?
The InChIKey is LLGVRVJSLSMIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF4NO5/c1-31-20(28)16-10-14(32-18-6-5-12(8-17(18)22)21(24,25)26)9-15(19(16)27(29)30)11-3-2-4-13(23)7-11/h2-10H,1H3.
What are the key properties of methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(3-fluorophenyl)-2-nitrobenzoate?
methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(3-fluorophenyl)-2-nitrobenzoate has a molecular weight of 469.77 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(3-fluorophenyl)-2-nitrobenzoate is sourced from PubChem (CID 54039400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).