2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetic acid

C22H18F3N3O3 — CID 162579092

IUPAC2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetic acid
SMILESCc1ccc(OC(C(=O)O)C2=CCC(C(F)(F)F)C=C2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C22H18F3N3O3/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/h2-9,11-12,15,20H,10H2,1H3,(H,29,30)
InChIKeyALOZPSSKMDYBGE-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.63
Rot. Bonds5

About 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetic acid

2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetic acid (PubChem CID 162579092) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetic acid
PubChem CID162579092
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetic acid
SMILESCc1ccc(OC(C(=O)O)C2=CCC(C(F)(F)F)C=C2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C22H18F3N3O3/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/h2-9,11-12,15,20H,10H2,1H3,(H,29,30)
InChIKeyALOZPSSKMDYBGE-UHFFFAOYSA-N
XLogP4.63
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetic acid?
The IUPAC name of 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetic acid (CID 162579092) is 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetic acid?
The canonical SMILES for 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetic acid is Cc1ccc(OC(C(=O)O)C2=CCC(C(F)(F)F)C=C2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetic acid?
The InChIKey is ALOZPSSKMDYBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3/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/h2-9,11-12,15,20H,10H2,1H3,(H,29,30).
What are the key properties of 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetic acid?
2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetic acid has a molecular weight of 429.40 g/mol, XLogP of 4.63, 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)cyclohexa-1,5-dien-1-yl]acetic acid is sourced from PubChem (CID 162579092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).