(2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

C17H10Cl2F3NO7 — CID 13092253

IUPAC(2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESCOC(=O)COC(=O)c1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H10Cl2F3NO7/c1-28-14(24)7-29-16(25)10-6-9(2-3-13(10)23(26)27)30-15-11(18)4-8(5-12(15)19)17(20,21)22/h2-6H,7H2,1H3
InChIKeyKWLVZLMGVXMHQH-UHFFFAOYSA-N
MW468.17 g/mol
LogP5.04
Rot. Bonds6

About (2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

(2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (PubChem CID 13092253) has the molecular formula C17H10Cl2F3NO7 and a molecular weight of 468.17 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
PubChem CID13092253
Molecular FormulaC17H10Cl2F3NO7
Molecular Weight468.17 g/mol
Exact Mass466.98
IUPAC Name(2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESCOC(=O)COC(=O)c1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H10Cl2F3NO7/c1-28-14(24)7-29-16(25)10-6-9(2-3-13(10)23(26)27)30-15-11(18)4-8(5-12(15)19)17(20,21)22/h2-6H,7H2,1H3
InChIKeyKWLVZLMGVXMHQH-UHFFFAOYSA-N
XLogP5.04
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.17
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[2-(2-methoxyethoxy)-2-oxoethyl] 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate
CID 70557118
5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride
CID 86739293
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19087524
2-benzylsulfanylethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 14050047
methyl 2-[C-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-N-hydroxycarbonimidoyl]oxyacetate
CID 88622919
sodium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate
CID 70597280
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-N',N'-dimethyl-2-nitrobenzohydrazide
CID 67920274
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-N-(dimethylsulfamoyl)-2-nitrobenzamide
CID 13339600
1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene
CID 54115191

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The IUPAC name of (2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (CID 13092253) is (2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is COC(=O)COC(=O)c1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of (2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The InChIKey is KWLVZLMGVXMHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F3NO7/c1-28-14(24)7-29-16(25)10-6-9(2-3-13(10)23(26)27)30-15-11(18)4-8(5-12(15)19)17(20,21)22/h2-6H,7H2,1H3.
What are the key properties of (2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
(2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate has a molecular weight of 468.17 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is sourced from PubChem (CID 13092253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).