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

C35H26BrCl2F6NO6 — CID 160637010

IUPACethyl 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
SMILESCCOC(=O)Cc1ccc(Cl)c(Oc2cc(Br)cc(C(F)F)c2)c1F.CCOC(=O)Cc1ccc(Cl)c(Oc2cc(C#N)cc(C(F)F)c2)c1F
InChIInChI=1S/C18H13ClF3NO3.C17H13BrClF3O3/c1-2-25-15(24)8-11-3-4-14(19)17(16(11)20)26-13-6-10(9-23)5-12(7-13)18(21)22;1-2-24-14(23)7-9-3-4-13(19)16(15(9)20)25-12-6-10(17(21)22)5-11(18)8-12/h3-7,18H,2,8H2,1H3;3-6,8,17H,2,7H2,1H3
InChIKeyRIQXDUFZJCOVCO-UHFFFAOYSA-N
MW821.39 g/mol
LogP11.26
Rot. Bonds12

About 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

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 (PubChem CID 160637010) has the molecular formula C35H26BrCl2F6NO6 and a molecular weight of 821.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID160637010
Molecular FormulaC35H26BrCl2F6NO6
Molecular Weight821.39 g/mol
Exact Mass819.02
IUPAC Nameethyl 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
SMILESCCOC(=O)Cc1ccc(Cl)c(Oc2cc(Br)cc(C(F)F)c2)c1F.CCOC(=O)Cc1ccc(Cl)c(Oc2cc(C#N)cc(C(F)F)c2)c1F
InChIInChI=1S/C18H13ClF3NO3.C17H13BrClF3O3/c1-2-25-15(24)8-11-3-4-14(19)17(16(11)20)26-13-6-10(9-23)5-12(7-13)18(21)22;1-2-24-14(23)7-9-3-4-13(19)16(15(9)20)25-12-6-10(17(21)22)5-11(18)8-12/h3-7,18H,2,8H2,1H3;3-6,8,17H,2,7H2,1H3
InChIKeyRIQXDUFZJCOVCO-UHFFFAOYSA-N
XLogP11.26
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.39
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate
CID 66999191
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
ethyl 2-[3-(3-bromo-5-cyanophenoxy)-2-fluoro-4-nitrophenyl]acetate
CID 69420270
2-[3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetamide
CID 141169347
ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate
CID 66999330
5-chloro-N-[[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 71589360
[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]methyl-tert-butylcarbamic acid
CID 70937096
2-[4,5-dibromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetic acid
CID 21079744
3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
CID 24885897
3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-c]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
CID 24886140
bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl] butanedioate
CID 87872812
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)Cc1ccc(Cl)c(Oc2cc(Br)cc(C(F)F)c2)c1F.CCOC(=O)Cc1ccc(Cl)c(Oc2cc(C#N)cc(C(F)F)c2)c1F.
What is the InChIKey of 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?
The InChIKey is RIQXDUFZJCOVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO3.C17H13BrClF3O3/c1-2-25-15(24)8-11-3-4-14(19)17(16(11)20)26-13-6-10(9-23)5-12(7-13)18(21)22;1-2-24-14(23)7-9-3-4-13(19)16(15(9)20)25-12-6-10(17(21)22)5-11(18)8-12/h3-7,18H,2,8H2,1H3;3-6,8,17H,2,7H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 821.39 g/mol, XLogP of 11.26, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160637010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).