ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate

C18H15ClFNO3 — CID 66999330

IUPACethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(C)c(Oc2cc(Cl)cc(C#N)c2)c1F
InChIInChI=1S/C18H15ClFNO3/c1-3-23-16(22)8-13-5-4-11(2)18(17(13)20)24-15-7-12(10-21)6-14(19)9-15/h4-7,9H,3,8H2,1-2H3
InChIKeyQHZSEKAGDBDLNF-UHFFFAOYSA-N
MW347.77 g/mol
LogP4.56
Rot. Bonds5

About ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate

ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate (PubChem CID 66999330) has the molecular formula C18H15ClFNO3 and a molecular weight of 347.77 g/mol. Its IUPAC name is ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate
PubChem CID66999330
Molecular FormulaC18H15ClFNO3
Molecular Weight347.77 g/mol
Exact Mass347.07
IUPAC Nameethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(C)c(Oc2cc(Cl)cc(C#N)c2)c1F
InChIInChI=1S/C18H15ClFNO3/c1-3-23-16(22)8-13-5-4-11(2)18(17(13)20)24-15-7-12(10-21)6-14(19)9-15/h4-7,9H,3,8H2,1-2H3
InChIKeyQHZSEKAGDBDLNF-UHFFFAOYSA-N
XLogP4.56
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.77
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640
2-[3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetamide
CID 141169347
ethyl 3-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-methylphenyl]propanoate
CID 143122010
ethyl 2-[3-(3-bromo-5-cyanophenoxy)-2-fluoro-4-nitrophenyl]acetate
CID 69420270
ethyl 2-(5-cyano-2-fluoro-3-methylphenyl)acetate
CID 134633593
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride
CID 21079734
ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate
CID 156725106
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
CID 134653257
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 71589400

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate?
The IUPAC name of ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate (CID 66999330) is ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate is CCOC(=O)Cc1ccc(C)c(Oc2cc(Cl)cc(C#N)c2)c1F.
What is the InChIKey of ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate?
The InChIKey is QHZSEKAGDBDLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO3/c1-3-23-16(22)8-13-5-4-11(2)18(17(13)20)24-15-7-12(10-21)6-14(19)9-15/h4-7,9H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate?
ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate has a molecular weight of 347.77 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate is sourced from PubChem (CID 66999330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).