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

C16H10ClF3N2O6 — CID 70488428

IUPACmethyl 3-carbamoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESCOC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)cc(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C16H10ClF3N2O6/c1-27-15(24)10-6-8(5-9(14(21)23)13(10)22(25)26)28-12-3-2-7(4-11(12)17)16(18,19)20/h2-6H,1H3,(H2,21,23)
InChIKeyADNIWKITFNHKBM-UHFFFAOYSA-N
MW418.71 g/mol
LogP3.94
Rot. Bonds5

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

methyl 3-carbamoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (PubChem CID 70488428) has the molecular formula C16H10ClF3N2O6 and a molecular weight of 418.71 g/mol. Its IUPAC name is methyl 3-carbamoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-carbamoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
PubChem CID70488428
Molecular FormulaC16H10ClF3N2O6
Molecular Weight418.71 g/mol
Exact Mass418.02
IUPAC Namemethyl 3-carbamoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESCOC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)cc(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C16H10ClF3N2O6/c1-27-15(24)10-6-8(5-9(14(21)23)13(10)22(25)26)28-12-3-2-7(4-11(12)17)16(18,19)20/h2-6H,1H3,(H2,21,23)
InChIKeyADNIWKITFNHKBM-UHFFFAOYSA-N
XLogP3.94
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.71
LogP ≤ 53.94
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 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(3-fluorophenyl)-2-nitrobenzoate
CID 54039400
ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-propylbenzoate
CID 162227165
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
methyl 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]benzoate
CID 12912620
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarbothioamide;hydrochloride
CID 134122420
ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-methylprop-2-enyl)-2-nitrobenzoate
CID 151661373
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
(2-methoxy-2-oxo-1-phenylethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19087542
3-methylbut-2-en-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 20665939
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807

Frequently Asked Questions

What is the IUPAC name of methyl 3-carbamoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The IUPAC name of methyl 3-carbamoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (CID 70488428) is methyl 3-carbamoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.
What is the SMILES notation for methyl 3-carbamoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The canonical SMILES for methyl 3-carbamoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)cc(C(N)=O)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-carbamoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The InChIKey is ADNIWKITFNHKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O6/c1-27-15(24)10-6-8(5-9(14(21)23)13(10)22(25)26)28-12-3-2-7(4-11(12)17)16(18,19)20/h2-6H,1H3,(H2,21,23).
What are the key properties of methyl 3-carbamoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
methyl 3-carbamoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate has a molecular weight of 418.71 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-carbamoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is sourced from PubChem (CID 70488428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).