ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate

C22H24F3N3O3 — CID 118170233

IUPACethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C(F)(F)F)c(CO)c1)c1ccc2c(nnn2CC)c1C
InChIInChI=1S/C22H24F3N3O3/c1-4-28-19-9-7-16(13(3)21(19)26-27-28)17(11-20(30)31-5-2)14-6-8-18(22(23,24)25)15(10-14)12-29/h6-10,17,29H,4-5,11-12H2,1-3H3
InChIKeyXKUDGPKKPQNYQU-UHFFFAOYSA-N
MW435.45 g/mol
LogP4.36
Rot. Bonds7

About ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate

ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate (PubChem CID 118170233) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate
PubChem CID118170233
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Nameethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C(F)(F)F)c(CO)c1)c1ccc2c(nnn2CC)c1C
InChIInChI=1S/C22H24F3N3O3/c1-4-28-19-9-7-16(13(3)21(19)26-27-28)17(11-20(30)31-5-2)14-6-8-18(22(23,24)25)15(10-14)12-29/h6-10,17,29H,4-5,11-12H2,1-3H3
InChIKeyXKUDGPKKPQNYQU-UHFFFAOYSA-N
XLogP4.36
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate 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 ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate (CID 118170233) is ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate is CCOC(=O)CC(c1ccc(C(F)(F)F)c(CO)c1)c1ccc2c(nnn2CC)c1C.
What is the InChIKey of ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is XKUDGPKKPQNYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-4-28-19-9-7-16(13(3)21(19)26-27-28)17(11-20(30)31-5-2)14-6-8-18(22(23,24)25)15(10-14)12-29/h6-10,17,29H,4-5,11-12H2,1-3H3.
What are the key properties of ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate?
ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 435.45 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 118170233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).