[2-(benzotriazol-2-yl)-4-methylphenyl] 4-fluorobenzoate

C20H14FN3O2 — CID 827686

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 4-fluorobenzoate
SMILESCc1ccc(OC(=O)c2ccc(F)cc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H14FN3O2/c1-13-6-11-19(26-20(25)14-7-9-15(21)10-8-14)18(12-13)24-22-16-4-2-3-5-17(16)23-24/h2-12H,1H3
InChIKeyFPBQBJHMLCXWEG-UHFFFAOYSA-N
MW347.35 g/mol
LogP4.09
Rot. Bonds3

About [2-(benzotriazol-2-yl)-4-methylphenyl] 4-fluorobenzoate

[2-(benzotriazol-2-yl)-4-methylphenyl] 4-fluorobenzoate (PubChem CID 827686) has the molecular formula C20H14FN3O2 and a molecular weight of 347.35 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 4-fluorobenzoate
PubChem CID827686
Molecular FormulaC20H14FN3O2
Molecular Weight347.35 g/mol
Exact Mass347.11
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 4-fluorobenzoate
SMILESCc1ccc(OC(=O)c2ccc(F)cc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H14FN3O2/c1-13-6-11-19(26-20(25)14-7-9-15(21)10-8-14)18(12-13)24-22-16-4-2-3-5-17(16)23-24/h2-12H,1H3
InChIKeyFPBQBJHMLCXWEG-UHFFFAOYSA-N
XLogP4.09
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 54.09
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
2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl benzoate
CID 765178
2-(2H-1,2,3-Benzotriazol-2-yl)-4-methylphenyl 4-nitrobenzoate
CID 591430

Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-fluorobenzoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-fluorobenzoate (CID 827686) is [2-(benzotriazol-2-yl)-4-methylphenyl] 4-fluorobenzoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-fluorobenzoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-fluorobenzoate is Cc1ccc(OC(=O)c2ccc(F)cc2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-fluorobenzoate?
The InChIKey is FPBQBJHMLCXWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2/c1-13-6-11-19(26-20(25)14-7-9-15(21)10-8-14)18(12-13)24-22-16-4-2-3-5-17(16)23-24/h2-12H,1H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-fluorobenzoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-fluorobenzoate has a molecular weight of 347.35 g/mol, XLogP of 4.09, 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] 4-fluorobenzoate is sourced from PubChem (CID 827686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).