5-chloro-4-[4-chloro-3-(trifluoromethoxy)phenoxy]-2-fluoro-3-(4-methylphenyl)benzoic acid

C21H12Cl2F4O4 — CID 87097272

IUPAC5-chloro-4-[4-chloro-3-(trifluoromethoxy)phenoxy]-2-fluoro-3-(4-methylphenyl)benzoic acid
SMILESCc1ccc(-c2c(F)c(C(=O)O)cc(Cl)c2Oc2ccc(Cl)c(OC(F)(F)F)c2)cc1
InChIInChI=1S/C21H12Cl2F4O4/c1-10-2-4-11(5-3-10)17-18(24)13(20(28)29)9-15(23)19(17)30-12-6-7-14(22)16(8-12)31-21(25,26)27/h2-9H,1H3,(H,28,29)
InChIKeyWUICVEFFNBTZIJ-UHFFFAOYSA-N
MW475.22 g/mol
LogP7.50
Rot. Bonds5

About 5-chloro-4-[4-chloro-3-(trifluoromethoxy)phenoxy]-2-fluoro-3-(4-methylphenyl)benzoic acid

5-chloro-4-[4-chloro-3-(trifluoromethoxy)phenoxy]-2-fluoro-3-(4-methylphenyl)benzoic acid (PubChem CID 87097272) has the molecular formula C21H12Cl2F4O4 and a molecular weight of 475.22 g/mol. Its IUPAC name is 5-chloro-4-[4-chloro-3-(trifluoromethoxy)phenoxy]-2-fluoro-3-(4-methylphenyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-4-[4-chloro-3-(trifluoromethoxy)phenoxy]-2-fluoro-3-(4-methylphenyl)benzoic acid
PubChem CID87097272
Molecular FormulaC21H12Cl2F4O4
Molecular Weight475.22 g/mol
Exact Mass474.00
IUPAC Name5-chloro-4-[4-chloro-3-(trifluoromethoxy)phenoxy]-2-fluoro-3-(4-methylphenyl)benzoic acid
SMILESCc1ccc(-c2c(F)c(C(=O)O)cc(Cl)c2Oc2ccc(Cl)c(OC(F)(F)F)c2)cc1
InChIInChI=1S/C21H12Cl2F4O4/c1-10-2-4-11(5-3-10)17-18(24)13(20(28)29)9-15(23)19(17)30-12-6-7-14(22)16(8-12)31-21(25,26)27/h2-9H,1H3,(H,28,29)
InChIKeyWUICVEFFNBTZIJ-UHFFFAOYSA-N
XLogP7.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.22
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-chloro-3-(trifluoromethoxy)phenoxy]-2-fluoro-3-(4-methylphenyl)benzoic acid?
The IUPAC name of 5-chloro-4-[4-chloro-3-(trifluoromethoxy)phenoxy]-2-fluoro-3-(4-methylphenyl)benzoic acid (CID 87097272) is 5-chloro-4-[4-chloro-3-(trifluoromethoxy)phenoxy]-2-fluoro-3-(4-methylphenyl)benzoic acid.
What is the SMILES notation for 5-chloro-4-[4-chloro-3-(trifluoromethoxy)phenoxy]-2-fluoro-3-(4-methylphenyl)benzoic acid?
The canonical SMILES for 5-chloro-4-[4-chloro-3-(trifluoromethoxy)phenoxy]-2-fluoro-3-(4-methylphenyl)benzoic acid is Cc1ccc(-c2c(F)c(C(=O)O)cc(Cl)c2Oc2ccc(Cl)c(OC(F)(F)F)c2)cc1.
What is the InChIKey of 5-chloro-4-[4-chloro-3-(trifluoromethoxy)phenoxy]-2-fluoro-3-(4-methylphenyl)benzoic acid?
The InChIKey is WUICVEFFNBTZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2F4O4/c1-10-2-4-11(5-3-10)17-18(24)13(20(28)29)9-15(23)19(17)30-12-6-7-14(22)16(8-12)31-21(25,26)27/h2-9H,1H3,(H,28,29).
What are the key properties of 5-chloro-4-[4-chloro-3-(trifluoromethoxy)phenoxy]-2-fluoro-3-(4-methylphenyl)benzoic acid?
5-chloro-4-[4-chloro-3-(trifluoromethoxy)phenoxy]-2-fluoro-3-(4-methylphenyl)benzoic acid has a molecular weight of 475.22 g/mol, XLogP of 7.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-chloro-3-(trifluoromethoxy)phenoxy]-2-fluoro-3-(4-methylphenyl)benzoic acid is sourced from PubChem (CID 87097272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).