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

C22H16F3N3O3 — CID 23540612

IUPAC2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCc1ccc(OC(C(=O)O)c2ccc(C(F)(F)F)cc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C22H16F3N3O3/c1-13-6-11-19(18(12-13)28-26-16-4-2-3-5-17(16)27-28)31-20(21(29)30)14-7-9-15(10-8-14)22(23,24)25/h2-12,20H,1H3,(H,29,30)
InChIKeyGPKMNNNYSAHHBN-UHFFFAOYSA-N
MW427.38 g/mol
LogP4.95
Rot. Bonds5

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

2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 23540612) has the molecular formula C22H16F3N3O3 and a molecular weight of 427.38 g/mol. Its IUPAC name is 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid
PubChem CID23540612
Molecular FormulaC22H16F3N3O3
Molecular Weight427.38 g/mol
Exact Mass427.11
IUPAC Name2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCc1ccc(OC(C(=O)O)c2ccc(C(F)(F)F)cc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C22H16F3N3O3/c1-13-6-11-19(18(12-13)28-26-16-4-2-3-5-17(16)27-28)31-20(21(29)30)14-7-9-15(10-8-14)22(23,24)25/h2-12,20H,1H3,(H,29,30)
InChIKeyGPKMNNNYSAHHBN-UHFFFAOYSA-N
XLogP4.95
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 54.95
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-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 23540612) is 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid is Cc1ccc(OC(C(=O)O)c2ccc(C(F)(F)F)cc2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is GPKMNNNYSAHHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3/c1-13-6-11-19(18(12-13)28-26-16-4-2-3-5-17(16)27-28)31-20(21(29)30)14-7-9-15(10-8-14)22(23,24)25/h2-12,20H,1H3,(H,29,30).
What are the key properties of 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid?
2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 427.38 g/mol, XLogP of 4.95, 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-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 23540612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).