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

C22H16F3N3O4 — CID 23540601

IUPAC2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESCOc1ccc(OC(C(=O)O)c2cccc(C(F)(F)F)c2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C22H16F3N3O4/c1-31-15-9-10-19(18(12-15)28-26-16-7-2-3-8-17(16)27-28)32-20(21(29)30)13-5-4-6-14(11-13)22(23,24)25/h2-12,20H,1H3,(H,29,30)
InChIKeyCLSFXUUGFFTWMD-UHFFFAOYSA-N
MW443.38 g/mol
LogP4.65
Rot. Bonds6

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

2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 23540601) has the molecular formula C22H16F3N3O4 and a molecular weight of 443.38 g/mol. Its IUPAC name is 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
PubChem CID23540601
Molecular FormulaC22H16F3N3O4
Molecular Weight443.38 g/mol
Exact Mass443.11
IUPAC Name2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESCOc1ccc(OC(C(=O)O)c2cccc(C(F)(F)F)c2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C22H16F3N3O4/c1-31-15-9-10-19(18(12-15)28-26-16-7-2-3-8-17(16)27-28)32-20(21(29)30)13-5-4-6-14(11-13)22(23,24)25/h2-12,20H,1H3,(H,29,30)
InChIKeyCLSFXUUGFFTWMD-UHFFFAOYSA-N
XLogP4.65
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid (CID 23540601) is 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid is COc1ccc(OC(C(=O)O)c2cccc(C(F)(F)F)c2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is CLSFXUUGFFTWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O4/c1-31-15-9-10-19(18(12-15)28-26-16-7-2-3-8-17(16)27-28)32-20(21(29)30)13-5-4-6-14(11-13)22(23,24)25/h2-12,20H,1H3,(H,29,30).
What are the key properties of 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid?
2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 443.38 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 23540601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).