[2-(benzotriazol-1-yl)-1-(3-methylphenyl)ethyl] benzoate

C22H19N3O2 — CID 90866440

IUPAC[2-(benzotriazol-1-yl)-1-(3-methylphenyl)ethyl] benzoate
SMILESCc1cccc(C(Cn2nnc3ccccc32)OC(=O)c2ccccc2)c1
InChIInChI=1S/C22H19N3O2/c1-16-8-7-11-18(14-16)21(27-22(26)17-9-3-2-4-10-17)15-25-20-13-6-5-12-19(20)23-24-25/h2-14,21H,15H2,1H3
InChIKeyLHNZUJZKEMUJHZ-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.34
Rot. Bonds5

About [2-(benzotriazol-1-yl)-1-(3-methylphenyl)ethyl] benzoate

[2-(benzotriazol-1-yl)-1-(3-methylphenyl)ethyl] benzoate (PubChem CID 90866440) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is [2-(benzotriazol-1-yl)-1-(3-methylphenyl)ethyl] benzoate.

Molecular Properties

Compound Name[2-(benzotriazol-1-yl)-1-(3-methylphenyl)ethyl] benzoate
PubChem CID90866440
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name[2-(benzotriazol-1-yl)-1-(3-methylphenyl)ethyl] benzoate
SMILESCc1cccc(C(Cn2nnc3ccccc32)OC(=O)c2ccccc2)c1
InChIInChI=1S/C22H19N3O2/c1-16-8-7-11-18(14-16)21(27-22(26)17-9-3-2-4-10-17)15-25-20-13-6-5-12-19(20)23-24-25/h2-14,21H,15H2,1H3
InChIKeyLHNZUJZKEMUJHZ-UHFFFAOYSA-N
XLogP4.34
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.34
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-(3-methylphenyl)ethyl] benzoate?
The IUPAC name of [2-(benzotriazol-1-yl)-1-(3-methylphenyl)ethyl] benzoate (CID 90866440) is [2-(benzotriazol-1-yl)-1-(3-methylphenyl)ethyl] benzoate.
What is the SMILES notation for [2-(benzotriazol-1-yl)-1-(3-methylphenyl)ethyl] benzoate?
The canonical SMILES for [2-(benzotriazol-1-yl)-1-(3-methylphenyl)ethyl] benzoate is Cc1cccc(C(Cn2nnc3ccccc32)OC(=O)c2ccccc2)c1.
What is the InChIKey of [2-(benzotriazol-1-yl)-1-(3-methylphenyl)ethyl] benzoate?
The InChIKey is LHNZUJZKEMUJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-16-8-7-11-18(14-16)21(27-22(26)17-9-3-2-4-10-17)15-25-20-13-6-5-12-19(20)23-24-25/h2-14,21H,15H2,1H3.
What are the key properties of [2-(benzotriazol-1-yl)-1-(3-methylphenyl)ethyl] benzoate?
[2-(benzotriazol-1-yl)-1-(3-methylphenyl)ethyl] benzoate has a molecular weight of 357.41 g/mol, XLogP of 4.34, 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-(3-methylphenyl)ethyl] benzoate is sourced from PubChem (CID 90866440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).