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

C20H14BrN3O2 — CID 1039780

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromobenzoate
SMILESCc1ccc(OC(=O)c2ccc(Br)cc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H14BrN3O2/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
InChIKeyDRADHEPGBKVGJS-UHFFFAOYSA-N
MW408.26 g/mol
LogP4.71
Rot. Bonds3

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

[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromobenzoate (PubChem CID 1039780) has the molecular formula C20H14BrN3O2 and a molecular weight of 408.26 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromobenzoate
PubChem CID1039780
Molecular FormulaC20H14BrN3O2
Molecular Weight408.26 g/mol
Exact Mass407.03
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromobenzoate
SMILESCc1ccc(OC(=O)c2ccc(Br)cc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H14BrN3O2/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
InChIKeyDRADHEPGBKVGJS-UHFFFAOYSA-N
XLogP4.71
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 54.71
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 3-nitrobenzoate
CID 1418761
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
2-(2'-Propionyloxy-5'-methylphenyl) benzotriazole
CID 13463749
2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4-methylphenyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91694321
2-[2-(Benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid
CID 23540625
Ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate
CID 23540822
2-[2-(Benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-bromophenyl)acetic acid
CID 58757697
1-[2-(Benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-1-(4-bromophenyl)propan-2-one
CID 142810803
2-(2H-1,2,3-Benzotriazol-2-yl)-4-methylphenyl 3-methylbenzoate
CID 576815

Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromobenzoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromobenzoate (CID 1039780) is [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromobenzoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromobenzoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromobenzoate is Cc1ccc(OC(=O)c2ccc(Br)cc2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromobenzoate?
The InChIKey is DRADHEPGBKVGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O2/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-bromobenzoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromobenzoate has a molecular weight of 408.26 g/mol, XLogP of 4.71, 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-bromobenzoate is sourced from PubChem (CID 1039780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).