ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate

C18H12ClFN2O3 — CID 66999191

IUPACethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(Cl)c(Oc2cc(C#N)cc(C#N)c2)c1F
InChIInChI=1S/C18H12ClFN2O3/c1-2-24-16(23)8-13-3-4-15(19)18(17(13)20)25-14-6-11(9-21)5-12(7-14)10-22/h3-7H,2,8H2,1H3
InChIKeyXXUQKSHPPYBDFB-UHFFFAOYSA-N
MW358.76 g/mol
LogP4.12
Rot. Bonds5

About ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate

ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate (PubChem CID 66999191) has the molecular formula C18H12ClFN2O3 and a molecular weight of 358.76 g/mol. Its IUPAC name is ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate
PubChem CID66999191
Molecular FormulaC18H12ClFN2O3
Molecular Weight358.76 g/mol
Exact Mass358.05
IUPAC Nameethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(Cl)c(Oc2cc(C#N)cc(C#N)c2)c1F
InChIInChI=1S/C18H12ClFN2O3/c1-2-24-16(23)8-13-3-4-15(19)18(17(13)20)25-14-6-11(9-21)5-12(7-14)10-22/h3-7H,2,8H2,1H3
InChIKeyXXUQKSHPPYBDFB-UHFFFAOYSA-N
XLogP4.12
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.76
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(3-bromo-5-cyanophenoxy)-2-fluoro-4-nitrophenyl]acetate
CID 69420270
bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl] butanedioate
CID 87872812
bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate
CID 87792171
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640
5-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzene-1,3-dicarbonitrile
CID 11372828
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
ethyl 2-(5-cyano-2-fluoro-3-methylphenyl)acetate
CID 134633593
tert-butyl-[[4-chloro-3-(3-cyano-5-ethenylphenoxy)-2-fluorophenyl]methyl]carbamic acid
CID 89116631
[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]methyl-tert-butylcarbamic acid
CID 70937096
ethyl 2-(4-chloro-3-fluoro-2-methylphenyl)acetate
CID 171030020

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate?
The IUPAC name of ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate (CID 66999191) is ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate?
The canonical SMILES for ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate is CCOC(=O)Cc1ccc(Cl)c(Oc2cc(C#N)cc(C#N)c2)c1F.
What is the InChIKey of ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate?
The InChIKey is XXUQKSHPPYBDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O3/c1-2-24-16(23)8-13-3-4-15(19)18(17(13)20)25-14-6-11(9-21)5-12(7-14)10-22/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate?
ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate has a molecular weight of 358.76 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate is sourced from PubChem (CID 66999191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).