2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid

C22H15ClF3N3O3 — CID 23540580

IUPAC2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)(C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H15ClF3N3O3/c1-21(20(30)31,13-5-4-6-14(11-13)22(24,25)26)32-19-10-9-15(23)12-18(19)29-27-16-7-2-3-8-17(16)28-29/h2-12H,1H3,(H,30,31)
InChIKeyOKULEFYAEBZVFD-UHFFFAOYSA-N
MW461.83 g/mol
LogP5.47
Rot. Bonds5

About 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid

2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 23540580) has the molecular formula C22H15ClF3N3O3 and a molecular weight of 461.83 g/mol. Its IUPAC name is 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID23540580
Molecular FormulaC22H15ClF3N3O3
Molecular Weight461.83 g/mol
Exact Mass461.08
IUPAC Name2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)(C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H15ClF3N3O3/c1-21(20(30)31,13-5-4-6-14(11-13)22(24,25)26)32-19-10-9-15(23)12-18(19)29-27-16-7-2-3-8-17(16)28-29/h2-12H,1H3,(H,30,31)
InChIKeyOKULEFYAEBZVFD-UHFFFAOYSA-N
XLogP5.47
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.83
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid (CID 23540580) is 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid is CC(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)(C(=O)O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is OKULEFYAEBZVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O3/c1-21(20(30)31,13-5-4-6-14(11-13)22(24,25)26)32-19-10-9-15(23)12-18(19)29-27-16-7-2-3-8-17(16)28-29/h2-12H,1H3,(H,30,31).
What are the key properties of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid?
2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 461.83 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 23540580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).