2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid

C25H22F3N3O3 — CID 23540616

IUPAC2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C)(C)c1ccc(OC(C(=O)O)c2cccc(C(F)(F)F)c2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C25H22F3N3O3/c1-24(2,3)16-11-12-21(20(14-16)31-29-18-9-4-5-10-19(18)30-31)34-22(23(32)33)15-7-6-8-17(13-15)25(26,27)28/h4-14,22H,1-3H3,(H,32,33)
InChIKeyFGJZESQXEZSRGR-UHFFFAOYSA-N
MW469.46 g/mol
LogP5.94
Rot. Bonds5

About 2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid

2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 23540616) has the molecular formula C25H22F3N3O3 and a molecular weight of 469.46 g/mol. Its IUPAC name is 2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
PubChem CID23540616
Molecular FormulaC25H22F3N3O3
Molecular Weight469.46 g/mol
Exact Mass469.16
IUPAC Name2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C)(C)c1ccc(OC(C(=O)O)c2cccc(C(F)(F)F)c2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C25H22F3N3O3/c1-24(2,3)16-11-12-21(20(14-16)31-29-18-9-4-5-10-19(18)30-31)34-22(23(32)33)15-7-6-8-17(13-15)25(26,27)28/h4-14,22H,1-3H3,(H,32,33)
InChIKeyFGJZESQXEZSRGR-UHFFFAOYSA-N
XLogP5.94
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 55.94
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-tert-butylphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid (CID 23540616) is 2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid is CC(C)(C)c1ccc(OC(C(=O)O)c2cccc(C(F)(F)F)c2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is FGJZESQXEZSRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3/c1-24(2,3)16-11-12-21(20(14-16)31-29-18-9-4-5-10-19(18)30-31)34-22(23(32)33)15-7-6-8-17(13-15)25(26,27)28/h4-14,22H,1-3H3,(H,32,33).
What are the key properties of 2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid?
2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 469.46 g/mol, XLogP of 5.94, 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-tert-butylphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 23540616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).