ethyl 2-nitro-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzoate

C16H8F7NO5 — CID 21287085

IUPACethyl 2-nitro-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzoate
SMILESCCOC(=O)c1cc(Oc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H8F7NO5/c1-2-28-15(25)7-5-6(3-4-8(7)24(26)27)29-14-12(19)10(17)9(16(21,22)23)11(18)13(14)20/h3-5H,2H2,1H3
InChIKeyCUQMOVSFUBLDSH-UHFFFAOYSA-N
MW427.23 g/mol
LogP5.14
Rot. Bonds5

About ethyl 2-nitro-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzoate

ethyl 2-nitro-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzoate (PubChem CID 21287085) has the molecular formula C16H8F7NO5 and a molecular weight of 427.23 g/mol. Its IUPAC name is ethyl 2-nitro-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzoate.

Molecular Properties

Compound Nameethyl 2-nitro-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzoate
PubChem CID21287085
Molecular FormulaC16H8F7NO5
Molecular Weight427.23 g/mol
Exact Mass427.03
IUPAC Nameethyl 2-nitro-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzoate
SMILESCCOC(=O)c1cc(Oc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H8F7NO5/c1-2-28-15(25)7-5-6(3-4-8(7)24(26)27)29-14-12(19)10(17)9(16(21,22)23)11(18)13(14)20/h3-5H,2H2,1H3
InChIKeyCUQMOVSFUBLDSH-UHFFFAOYSA-N
XLogP5.14
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.23
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-nitro-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl]oxyacetic acid
CID 90849693
ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine
CID 19087531
(2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 13092253
ethyl 3-cyano-4-nitro-2-(trifluoromethyl)benzoate
CID 165351714
5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl chloride
CID 88738654
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 3-[4-nitro-3-(trifluoromethyl)phenoxy]-1-propan-2-ylpyrazole-4-carboxylate
CID 139934984
O-ethyl 5-(4-chloro-2-fluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate
CID 139603749
ethyl 5-bromo-4-hydroxy-3-nitro-2-(trifluoromethyl)benzoate
CID 142396704
ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate
CID 135079157
ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate
CID 59198570
sodium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate
CID 70597280

Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitro-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzoate?
The IUPAC name of ethyl 2-nitro-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzoate (CID 21287085) is ethyl 2-nitro-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzoate.
What is the SMILES notation for ethyl 2-nitro-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzoate?
The canonical SMILES for ethyl 2-nitro-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzoate is CCOC(=O)c1cc(Oc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-nitro-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzoate?
The InChIKey is CUQMOVSFUBLDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F7NO5/c1-2-28-15(25)7-5-6(3-4-8(7)24(26)27)29-14-12(19)10(17)9(16(21,22)23)11(18)13(14)20/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-nitro-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzoate?
ethyl 2-nitro-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzoate has a molecular weight of 427.23 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitro-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzoate is sourced from PubChem (CID 21287085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).