2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate

C52H61BrN6O6 — CID 159304856

About 2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate

2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate (PubChem CID 159304856) has the molecular formula C52H61BrN6O6 and a molecular weight of 946.00 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate.

Molecular Properties

• Compound Name: 2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate
• PubChem CID: 159304856
• Molecular Formula: C52H61BrN6O6
• Molecular Weight: 946.00 g/mol
• Exact Mass: 944.38
• IUPAC Name: 2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate
• SMILES: C.C.C.CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1.CC(C)(C)c1ccc(OC(C(=O)O)c2ccccc2)c(-n2nc3ccccc3n2)c1.COC(=O)C(Br)c1ccccc1
• InChI: InChI=1S/C24H23N3O3.C16H17N3O.C9H9BrO2.3CH4/c1-24(2,3)17-13-14-21(30-22(23(28)29)16-9-5-4-6-10-16)20(15-17)27-25-18-11-7-8-12-19(18)26-27;1-16(2,3)11-8-9-15(20)14(10-11)19-17-12-6-4-5-7-13(12)18-19;1-12-9(11)8(10)7-5-3-2-4-6-7;;;/h4-15,22H,1-3H3,(H,28,29);4-10,20H,1-3H3;2-6,8H,1H3;3*1H4
• InChIKey: LBUFPKQPHMROQC-UHFFFAOYSA-N
• XLogP: 12.55
• TPSA: 154.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.00
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate?

The IUPAC name of 2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate (CID 159304856) is 2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate.

What is the SMILES notation for 2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate?

The canonical SMILES for 2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate is C.C.C.CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1.CC(C)(C)c1ccc(OC(C(=O)O)c2ccccc2)c(-n2nc3ccccc3n2)c1.COC(=O)C(Br)c1ccccc1.

What is the InChIKey of 2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate?

The InChIKey is LBUFPKQPHMROQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3.C16H17N3O.C9H9BrO2.3CH4/c1-24(2,3)17-13-14-21(30-22(23(28)29)16-9-5-4-6-10-16)20(15-17)27-25-18-11-7-8-12-19(18)26-27;1-16(2,3)11-8-9-15(20)14(10-11)19-17-12-6-4-5-7-13(12)18-19;1-12-9(11)8(10)7-5-3-2-4-6-7;;;/h4-15,22H,1-3H3,(H,28,29);4-10,20H,1-3H3;2-6,8H,1H3;3*1H4.

What are the key properties of 2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate?

2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate has a molecular weight of 946.00 g/mol, XLogP of 12.55, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate is sourced from PubChem (CID 159304856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).