[2-(benzotriazol-2-yl)-4-methylphenyl] 3-methylbenzoate

C21H17N3O2 — CID 576815

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)c1
InChIInChI=1S/C21H17N3O2/c1-14-6-5-7-16(12-14)21(25)26-20-11-10-15(2)13-19(20)24-22-17-8-3-4-9-18(17)23-24/h3-13H,1-2H3
InChIKeyULPCMKRJROOHGA-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.26
Rot. Bonds3

About [2-(benzotriazol-2-yl)-4-methylphenyl] 3-methylbenzoate

[2-(benzotriazol-2-yl)-4-methylphenyl] 3-methylbenzoate (PubChem CID 576815) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 3-methylbenzoate
PubChem CID576815
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)c1
InChIInChI=1S/C21H17N3O2/c1-14-6-5-7-16(12-14)21(25)26-20-11-10-15(2)13-19(20)24-22-17-8-3-4-9-18(17)23-24/h3-13H,1-2H3
InChIKeyULPCMKRJROOHGA-UHFFFAOYSA-N
XLogP4.26
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.26
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-(2H-Benzo[d][1,2,3]triazol-2-yl)-4-methylphenyl acetate
CID 702159
2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl phenoxyacetate
CID 1217265
2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl 3-[(dimethylamino)sulfonyl]benzoate
CID 1217157
2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl 3-nitrobenzoate
CID 1418761
o-Tolyloxy-acetic acid 2-benzotriazol-2-yl-4-methyl-phenyl ester
CID 1548530
methyl [2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]acetate
CID 1506416
3-(Pyrrolidine-1-sulfonyl)-benzoic acid 2-benzotriazol-2-yl-4-methyl-phenyl ester
CID 1107147
2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl 4-[(dimethylamino)sulfonyl]benzoate
CID 1262701
2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl furan-2-carboxylate
CID 565191
2-(2H-1,2,3-Benzotriazol-2-yl)-4-methylphenyl 2-chlorobenzoate
CID 587341
3-O-[2-(benzotriazol-2-yl)-4-methylphenyl] 1-O-[3-(benzotriazol-2-yl)-4-methylphenyl] benzene-1,3-dicarboxylate
CID 1729317
2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl benzoate
CID 765178

Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 3-methylbenzoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 3-methylbenzoate (CID 576815) is [2-(benzotriazol-2-yl)-4-methylphenyl] 3-methylbenzoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 3-methylbenzoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 3-methylbenzoate?
The InChIKey is ULPCMKRJROOHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-14-6-5-7-16(12-14)21(25)26-20-11-10-15(2)13-19(20)24-22-17-8-3-4-9-18(17)23-24/h3-13H,1-2H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 3-methylbenzoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 3-methylbenzoate has a molecular weight of 343.39 g/mol, XLogP of 4.26, 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)-4-methylphenyl] 3-methylbenzoate is sourced from PubChem (CID 576815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).