2-(benzotriazol-2-yl)-4-methoxyphenol;2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate

C46H49BrN6O8 — CID 158128628

About 2-(benzotriazol-2-yl)-4-methoxyphenol;2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate

2-(benzotriazol-2-yl)-4-methoxyphenol;2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate (PubChem CID 158128628) has the molecular formula C46H49BrN6O8 and a molecular weight of 893.84 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-4-methoxyphenol;2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate.

Molecular Properties

• Compound Name: 2-(benzotriazol-2-yl)-4-methoxyphenol;2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate
• PubChem CID: 158128628
• Molecular Formula: C46H49BrN6O8
• Molecular Weight: 893.84 g/mol
• Exact Mass: 892.28
• IUPAC Name: 2-(benzotriazol-2-yl)-4-methoxyphenol;2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate
• SMILES: C.C.C.COC(=O)C(Br)c1ccccc1.COc1ccc(O)c(-n2nc3ccccc3n2)c1.COc1ccc(OC(C(=O)O)c2ccccc2)c(-n2nc3ccccc3n2)c1
• InChI: InChI=1S/C21H17N3O4.C13H11N3O2.C9H9BrO2.3CH4/c1-27-15-11-12-19(28-20(21(25)26)14-7-3-2-4-8-14)18(13-15)24-22-16-9-5-6-10-17(16)23-24;1-18-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16;1-12-9(11)8(10)7-5-3-2-4-6-7;;;/h2-13,20H,1H3,(H,25,26);2-8,17H,1H3;2-6,8H,1H3;3*1H4
• InChIKey: FSMLTCXURATQJK-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 172.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.84
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-methoxyphenol;2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate?

The IUPAC name of 2-(benzotriazol-2-yl)-4-methoxyphenol;2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate (CID 158128628) is 2-(benzotriazol-2-yl)-4-methoxyphenol;2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate.

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

The canonical SMILES for 2-(benzotriazol-2-yl)-4-methoxyphenol;2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate is C.C.C.COC(=O)C(Br)c1ccccc1.COc1ccc(O)c(-n2nc3ccccc3n2)c1.COc1ccc(OC(C(=O)O)c2ccccc2)c(-n2nc3ccccc3n2)c1.

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

The InChIKey is FSMLTCXURATQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4.C13H11N3O2.C9H9BrO2.3CH4/c1-27-15-11-12-19(28-20(21(25)26)14-7-3-2-4-8-14)18(13-15)24-22-16-9-5-6-10-17(16)23-24;1-18-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16;1-12-9(11)8(10)7-5-3-2-4-6-7;;;/h2-13,20H,1H3,(H,25,26);2-8,17H,1H3;2-6,8H,1H3;3*1H4.

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

2-(benzotriazol-2-yl)-4-methoxyphenol;2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate has a molecular weight of 893.84 g/mol, XLogP of 9.97, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzotriazol-2-yl)-4-methoxyphenol;2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate is sourced from PubChem (CID 158128628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).