[2-(benzotriazol-2-yl)-5-methylphenyl] benzoate

C20H15N3O2 — CID 23991142

IUPAC[2-(benzotriazol-2-yl)-5-methylphenyl] benzoate
SMILESCc1ccc(-n2nc3ccccc3n2)c(OC(=O)c2ccccc2)c1
InChIInChI=1S/C20H15N3O2/c1-14-11-12-18(23-21-16-9-5-6-10-17(16)22-23)19(13-14)25-20(24)15-7-3-2-4-8-15/h2-13H,1H3
InChIKeyTXRAHJVLCRVVTE-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.95
Rot. Bonds3

About [2-(benzotriazol-2-yl)-5-methylphenyl] benzoate

[2-(benzotriazol-2-yl)-5-methylphenyl] benzoate (PubChem CID 23991142) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-5-methylphenyl] benzoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-5-methylphenyl] benzoate
PubChem CID23991142
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name[2-(benzotriazol-2-yl)-5-methylphenyl] benzoate
SMILESCc1ccc(-n2nc3ccccc3n2)c(OC(=O)c2ccccc2)c1
InChIInChI=1S/C20H15N3O2/c1-14-11-12-18(23-21-16-9-5-6-10-17(16)22-23)19(13-14)25-20(24)15-7-3-2-4-8-15/h2-13H,1H3
InChIKeyTXRAHJVLCRVVTE-UHFFFAOYSA-N
XLogP3.95
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(benzotriazol-2-yl)-4-methylphenyl] pyridine-4-carboxylate
CID 872291
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126186219
(2,5-dimethylphenyl) 4-phenylbenzoate
CID 1234511
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-pyrrolidin-1-ylsulfonylbenzoate
CID 1117961
[2-[[(2-benzoyloxy-5-methylphenyl)methyl-methylamino]methyl]-4-methylphenyl] benzoate
CID 100999769
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 1127079
[4-(benzotriazol-2-yl)-3-hydroxyphenyl] 4-chlorobenzoate
CID 18781765
2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-methylacetamide
CID 91962426
[2-(benzotriazol-2-yl)-4-methylphenyl] benzenesulfonate
CID 3091573
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
5-methyl-2-(5-methylbenzotriazol-2-yl)phenol
CID 54003664
2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-methoxyacetamide
CID 91962428

Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-5-methylphenyl] benzoate?
The IUPAC name of [2-(benzotriazol-2-yl)-5-methylphenyl] benzoate (CID 23991142) is [2-(benzotriazol-2-yl)-5-methylphenyl] benzoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-5-methylphenyl] benzoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-5-methylphenyl] benzoate is Cc1ccc(-n2nc3ccccc3n2)c(OC(=O)c2ccccc2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-5-methylphenyl] benzoate?
The InChIKey is TXRAHJVLCRVVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2/c1-14-11-12-18(23-21-16-9-5-6-10-17(16)22-23)19(13-14)25-20(24)15-7-3-2-4-8-15/h2-13H,1H3.
What are the key properties of [2-(benzotriazol-2-yl)-5-methylphenyl] benzoate?
[2-(benzotriazol-2-yl)-5-methylphenyl] benzoate has a molecular weight of 329.36 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-5-methylphenyl] benzoate is sourced from PubChem (CID 23991142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).