[2-(benzotriazol-1-yl)-1-(2-fluorophenyl)ethyl] 4-methylbenzoate

C22H18FN3O2 — CID 91414298

IUPAC[2-(benzotriazol-1-yl)-1-(2-fluorophenyl)ethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC(Cn2nnc3ccccc32)c2ccccc2F)cc1
InChIInChI=1S/C22H18FN3O2/c1-15-10-12-16(13-11-15)22(27)28-21(17-6-2-3-7-18(17)23)14-26-20-9-5-4-8-19(20)24-25-26/h2-13,21H,14H2,1H3
InChIKeyWYNIZSUGHXRYIY-UHFFFAOYSA-N
MW375.40 g/mol
LogP4.48
Rot. Bonds5

About [2-(benzotriazol-1-yl)-1-(2-fluorophenyl)ethyl] 4-methylbenzoate

[2-(benzotriazol-1-yl)-1-(2-fluorophenyl)ethyl] 4-methylbenzoate (PubChem CID 91414298) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is [2-(benzotriazol-1-yl)-1-(2-fluorophenyl)ethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-(benzotriazol-1-yl)-1-(2-fluorophenyl)ethyl] 4-methylbenzoate
PubChem CID91414298
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Name[2-(benzotriazol-1-yl)-1-(2-fluorophenyl)ethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC(Cn2nnc3ccccc32)c2ccccc2F)cc1
InChIInChI=1S/C22H18FN3O2/c1-15-10-12-16(13-11-15)22(27)28-21(17-6-2-3-7-18(17)23)14-26-20-9-5-4-8-19(20)24-25-26/h2-13,21H,14H2,1H3
InChIKeyWYNIZSUGHXRYIY-UHFFFAOYSA-N
XLogP4.48
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-1-yl)-1-(2-fluorophenyl)ethyl] 4-methylbenzoate?
The IUPAC name of [2-(benzotriazol-1-yl)-1-(2-fluorophenyl)ethyl] 4-methylbenzoate (CID 91414298) is [2-(benzotriazol-1-yl)-1-(2-fluorophenyl)ethyl] 4-methylbenzoate.
What is the SMILES notation for [2-(benzotriazol-1-yl)-1-(2-fluorophenyl)ethyl] 4-methylbenzoate?
The canonical SMILES for [2-(benzotriazol-1-yl)-1-(2-fluorophenyl)ethyl] 4-methylbenzoate is Cc1ccc(C(=O)OC(Cn2nnc3ccccc32)c2ccccc2F)cc1.
What is the InChIKey of [2-(benzotriazol-1-yl)-1-(2-fluorophenyl)ethyl] 4-methylbenzoate?
The InChIKey is WYNIZSUGHXRYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2/c1-15-10-12-16(13-11-15)22(27)28-21(17-6-2-3-7-18(17)23)14-26-20-9-5-4-8-19(20)24-25-26/h2-13,21H,14H2,1H3.
What are the key properties of [2-(benzotriazol-1-yl)-1-(2-fluorophenyl)ethyl] 4-methylbenzoate?
[2-(benzotriazol-1-yl)-1-(2-fluorophenyl)ethyl] 4-methylbenzoate has a molecular weight of 375.40 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-1-yl)-1-(2-fluorophenyl)ethyl] 4-methylbenzoate is sourced from PubChem (CID 91414298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).