2-(2-chlorophenoxy)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoic acid

C17H13Cl2F3O4 — CID 159661121

IUPAC2-(2-chlorophenoxy)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoic acid
SMILESCC(COc1ccc(C(F)(F)F)cc1Cl)(Oc1ccccc1Cl)C(=O)O
InChIInChI=1S/C17H13Cl2F3O4/c1-16(15(23)24,26-14-5-3-2-4-11(14)18)9-25-13-7-6-10(8-12(13)19)17(20,21)22/h2-8H,9H2,1H3,(H,23,24)
InChIKeyMSUWOTRKXWNREJ-UHFFFAOYSA-N
MW409.19 g/mol
LogP5.31
Rot. Bonds6

About 2-(2-chlorophenoxy)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoic acid

2-(2-chlorophenoxy)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoic acid (PubChem CID 159661121) has the molecular formula C17H13Cl2F3O4 and a molecular weight of 409.19 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoic acid
PubChem CID159661121
Molecular FormulaC17H13Cl2F3O4
Molecular Weight409.19 g/mol
Exact Mass408.01
IUPAC Name2-(2-chlorophenoxy)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoic acid
SMILESCC(COc1ccc(C(F)(F)F)cc1Cl)(Oc1ccccc1Cl)C(=O)O
InChIInChI=1S/C17H13Cl2F3O4/c1-16(15(23)24,26-14-5-3-2-4-11(14)18)9-25-13-7-6-10(8-12(13)19)17(20,21)22/h2-8H,9H2,1H3,(H,23,24)
InChIKeyMSUWOTRKXWNREJ-UHFFFAOYSA-N
XLogP5.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.19
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-4-fluorophenoxy)-2-methylbutanoic acid
CID 114993360
[2-chloro-4-(trifluoromethyl)phenyl] carbamate
CID 68755563
1-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 20571965
[2-chloro-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate
CID 90868666
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid
CID 155154013
4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 13200583
(1R)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanol
CID 104893422
2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile
CID 22354990
3-(2-chlorophenoxy)-2-cyano-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 10135400
2-[1-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid
CID 68773985
2-(2-chlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 8871375
1-(2,4-dichlorophenoxy)-2-phenylpropan-2-ol
CID 62373347

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-(2-chlorophenoxy)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoic acid (CID 159661121) is 2-(2-chlorophenoxy)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-chlorophenoxy)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-(2-chlorophenoxy)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoic acid is CC(COc1ccc(C(F)(F)F)cc1Cl)(Oc1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-(2-chlorophenoxy)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoic acid?
The InChIKey is MSUWOTRKXWNREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3O4/c1-16(15(23)24,26-14-5-3-2-4-11(14)18)9-25-13-7-6-10(8-12(13)19)17(20,21)22/h2-8H,9H2,1H3,(H,23,24).
What are the key properties of 2-(2-chlorophenoxy)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoic acid?
2-(2-chlorophenoxy)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoic acid has a molecular weight of 409.19 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 159661121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).