methyl 3-[2-chloro-5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]propanoate

C17H12Cl2F4O3 — CID 14392619

IUPACmethyl 3-[2-chloro-5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]propanoate
SMILESCOC(=O)CCc1cc(Oc2c(F)cc(C(F)(F)F)cc2Cl)ccc1Cl
InChIInChI=1S/C17H12Cl2F4O3/c1-25-15(24)5-2-9-6-11(3-4-12(9)18)26-16-13(19)7-10(8-14(16)20)17(21,22)23/h3-4,6-8H,2,5H2,1H3
InChIKeyYCJNZIURHLBNQE-UHFFFAOYSA-N
MW411.18 g/mol
LogP6.05
Rot. Bonds5

About methyl 3-[2-chloro-5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]propanoate

methyl 3-[2-chloro-5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]propanoate (PubChem CID 14392619) has the molecular formula C17H12Cl2F4O3 and a molecular weight of 411.18 g/mol. Its IUPAC name is methyl 3-[2-chloro-5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-chloro-5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]propanoate
PubChem CID14392619
Molecular FormulaC17H12Cl2F4O3
Molecular Weight411.18 g/mol
Exact Mass410.01
IUPAC Namemethyl 3-[2-chloro-5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]propanoate
SMILESCOC(=O)CCc1cc(Oc2c(F)cc(C(F)(F)F)cc2Cl)ccc1Cl
InChIInChI=1S/C17H12Cl2F4O3/c1-25-15(24)5-2-9-6-11(3-4-12(9)18)26-16-13(19)7-10(8-14(16)20)17(21,22)23/h3-4,6-8H,2,5H2,1H3
InChIKeyYCJNZIURHLBNQE-UHFFFAOYSA-N
XLogP6.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.18
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-2-(4-(3-(2-chloro-4-(2,2,2-trifluoroethyl)phenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409279
3-(4-(2-Chloro-4-(trifluoromethyl)phenoxy)phenyl)propanoic acid
CID 54584570
Benzoic acid, 3-[2-chloro-4-(trifluoromethyl)phenoxy]-, sodium salt (1:1)
CID 23672269
(S)-2-(4-(3-(2-chloro-4-(trifluoromethyl)phenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409274
4-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]-3-fluorophenoxy]butanoic acid
CID 134146021
Rac-3-(4-(2,4-dichlorophenoxy)phenyl)butanoic acid
CID 21322577
Ethyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate
CID 155145950
Methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzoate
CID 155146107
3-(4-(3-(2-Chloro-4-methylphenoxy)propoxy)phenyl)propanoic acid
CID 54585197
Benzyl [4-(benzyloxy)-3-chlorophenyl]acetate
CID 4082402
Alkenyldiarylmethanes (ADAM) 32b
CID 5327763
2-[5-Chloro-2-(2-chloro-4-methylphenoxy)phenyl]acetic acid
CID 13409361

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-chloro-5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[2-chloro-5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]propanoate (CID 14392619) is methyl 3-[2-chloro-5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-chloro-5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[2-chloro-5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]propanoate is COC(=O)CCc1cc(Oc2c(F)cc(C(F)(F)F)cc2Cl)ccc1Cl.
What is the InChIKey of methyl 3-[2-chloro-5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]propanoate?
The InChIKey is YCJNZIURHLBNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F4O3/c1-25-15(24)5-2-9-6-11(3-4-12(9)18)26-16-13(19)7-10(8-14(16)20)17(21,22)23/h3-4,6-8H,2,5H2,1H3.
What are the key properties of methyl 3-[2-chloro-5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]propanoate?
methyl 3-[2-chloro-5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]propanoate has a molecular weight of 411.18 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-chloro-5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]propanoate is sourced from PubChem (CID 14392619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).