ethyl 2-[3-(3-bromo-5-cyanophenoxy)-2-fluoro-4-nitrophenyl]acetate

C17H12BrFN2O5 — CID 69420270

IUPACethyl 2-[3-(3-bromo-5-cyanophenoxy)-2-fluoro-4-nitrophenyl]acetate
SMILESCCOC(=O)Cc1ccc([N+](=O)[O-])c(Oc2cc(Br)cc(C#N)c2)c1F
InChIInChI=1S/C17H12BrFN2O5/c1-2-25-15(22)7-11-3-4-14(21(23)24)17(16(11)19)26-13-6-10(9-20)5-12(18)8-13/h3-6,8H,2,7H2,1H3
InChIKeyBTHQNRSKIJJTPF-UHFFFAOYSA-N
MW423.19 g/mol
LogP4.27
Rot. Bonds6

About ethyl 2-[3-(3-bromo-5-cyanophenoxy)-2-fluoro-4-nitrophenyl]acetate

ethyl 2-[3-(3-bromo-5-cyanophenoxy)-2-fluoro-4-nitrophenyl]acetate (PubChem CID 69420270) has the molecular formula C17H12BrFN2O5 and a molecular weight of 423.19 g/mol. Its IUPAC name is ethyl 2-[3-(3-bromo-5-cyanophenoxy)-2-fluoro-4-nitrophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(3-bromo-5-cyanophenoxy)-2-fluoro-4-nitrophenyl]acetate
PubChem CID69420270
Molecular FormulaC17H12BrFN2O5
Molecular Weight423.19 g/mol
Exact Mass421.99
IUPAC Nameethyl 2-[3-(3-bromo-5-cyanophenoxy)-2-fluoro-4-nitrophenyl]acetate
SMILESCCOC(=O)Cc1ccc([N+](=O)[O-])c(Oc2cc(Br)cc(C#N)c2)c1F
InChIInChI=1S/C17H12BrFN2O5/c1-2-25-15(22)7-11-3-4-14(21(23)24)17(16(11)19)26-13-6-10(9-20)5-12(18)8-13/h3-6,8H,2,7H2,1H3
InChIKeyBTHQNRSKIJJTPF-UHFFFAOYSA-N
XLogP4.27
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.19
LogP ≤ 54.27
H-Bond Donors ≤ 50
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

ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate
CID 66999191
ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]acetate;ethyl 2-[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate
CID 160637010
ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate
CID 66999330
ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate
CID 134633097
ethyl 2-(4-bromo-2-fluoro-3-nitrophenyl)acetate
CID 134633251
ethyl 2-(5-cyano-2-formyl-3-nitrophenyl)acetate
CID 134654295
ethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate
CID 134654251
ethyl 2-(4-bromo-2-fluoro-6-nitrophenyl)acetate
CID 134633256
ethyl 2-(2-cyano-6-fluoro-3-nitrophenyl)acetate
CID 134654345
ethyl 2-(5-cyano-2-nitroanilino)acetate
CID 104713478
3-bromo-5-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
CID 103483257
2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfinamoylphenyl)acetamide;ethyl 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate;ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetate
CID 158600560

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-bromo-5-cyanophenoxy)-2-fluoro-4-nitrophenyl]acetate?
The IUPAC name of ethyl 2-[3-(3-bromo-5-cyanophenoxy)-2-fluoro-4-nitrophenyl]acetate (CID 69420270) is ethyl 2-[3-(3-bromo-5-cyanophenoxy)-2-fluoro-4-nitrophenyl]acetate.
What is the SMILES notation for ethyl 2-[3-(3-bromo-5-cyanophenoxy)-2-fluoro-4-nitrophenyl]acetate?
The canonical SMILES for ethyl 2-[3-(3-bromo-5-cyanophenoxy)-2-fluoro-4-nitrophenyl]acetate is CCOC(=O)Cc1ccc([N+](=O)[O-])c(Oc2cc(Br)cc(C#N)c2)c1F.
What is the InChIKey of ethyl 2-[3-(3-bromo-5-cyanophenoxy)-2-fluoro-4-nitrophenyl]acetate?
The InChIKey is BTHQNRSKIJJTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN2O5/c1-2-25-15(22)7-11-3-4-14(21(23)24)17(16(11)19)26-13-6-10(9-20)5-12(18)8-13/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 2-[3-(3-bromo-5-cyanophenoxy)-2-fluoro-4-nitrophenyl]acetate?
ethyl 2-[3-(3-bromo-5-cyanophenoxy)-2-fluoro-4-nitrophenyl]acetate has a molecular weight of 423.19 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-bromo-5-cyanophenoxy)-2-fluoro-4-nitrophenyl]acetate is sourced from PubChem (CID 69420270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).