2-[2,6-dichloro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid

C20H16Cl2F3N3O5 — CID 166629593

IUPAC2-[2,6-dichloro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1c(Cl)cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1Cl)C(=O)O
InChIInChI=1S/C20H16Cl2F3N3O5/c1-19(2,17(29)30)33-16-14(21)7-11(8-15(16)22)9-28-18(31)27(10-26-28)12-3-5-13(6-4-12)32-20(23,24)25/h3-8,10H,9H2,1-2H3,(H,29,30)
InChIKeyPEISEIBOINEHLD-UHFFFAOYSA-N
MW506.26 g/mol
LogP4.53
Rot. Bonds7

About 2-[2,6-dichloro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dichloro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 166629593) has the molecular formula C20H16Cl2F3N3O5 and a molecular weight of 506.26 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dichloro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID166629593
Molecular FormulaC20H16Cl2F3N3O5
Molecular Weight506.26 g/mol
Exact Mass505.04
IUPAC Name2-[2,6-dichloro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1c(Cl)cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1Cl)C(=O)O
InChIInChI=1S/C20H16Cl2F3N3O5/c1-19(2,17(29)30)33-16-14(21)7-11(8-15(16)22)9-28-18(31)27(10-26-28)12-3-5-13(6-4-12)32-20(23,24)25/h3-8,10H,9H2,1-2H3,(H,29,30)
InChIKeyPEISEIBOINEHLD-UHFFFAOYSA-N
XLogP4.53
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.26
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dichloro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 166629593) is 2-[2,6-dichloro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dichloro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dichloro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1c(Cl)cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1Cl)C(=O)O.
What is the InChIKey of 2-[2,6-dichloro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is PEISEIBOINEHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O5/c1-19(2,17(29)30)33-16-14(21)7-11(8-15(16)22)9-28-18(31)27(10-26-28)12-3-5-13(6-4-12)32-20(23,24)25/h3-8,10H,9H2,1-2H3,(H,29,30).
What are the key properties of 2-[2,6-dichloro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dichloro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 506.26 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 166629593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).