2-bromoacetyl bromide;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl benzoate;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-bromoacetate;toluene

C55H65Br3O14 — CID 158587495

About 2-bromoacetyl bromide;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl benzoate;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-bromoacetate;toluene

2-bromoacetyl bromide;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl benzoate;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-bromoacetate;toluene (PubChem CID 158587495) has the molecular formula C55H65Br3O14 and a molecular weight of 1189.82 g/mol. Its IUPAC name is 2-bromoacetyl bromide;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl benzoate;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-bromoacetate;toluene.

Molecular Properties

• Compound Name: 2-bromoacetyl bromide;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl benzoate;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-bromoacetate;toluene
• PubChem CID: 158587495
• Molecular Formula: C55H65Br3O14
• Molecular Weight: 1189.82 g/mol
• Exact Mass: 1186.19
• IUPAC Name: 2-bromoacetyl bromide;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl benzoate;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-bromoacetate;toluene
• SMILES: CC(C)(C)C(=O)c1ccc(OCCOC(=O)c2ccccc2)cc1.CC(C)(O)C(=O)c1ccc(OCCO)cc1.CC(C)(O)C(=O)c1ccc(OCCOC(=O)CBr)cc1.Cc1ccccc1.O=C(Br)CBr
• InChI: InChI=1S/C20H22O4.C14H17BrO5.C12H16O4.C7H8.C2H2Br2O/c1-20(2,3)18(21)15-9-11-17(12-10-15)23-13-14-24-19(22)16-7-5-4-6-8-16;1-14(2,18)13(17)10-3-5-11(6-4-10)19-7-8-20-12(16)9-15;1-12(2,15)11(14)9-3-5-10(6-4-9)16-8-7-13;1-7-5-3-2-4-6-7;3-1-2(4)5/h4-12H,13-14H2,1-3H3;3-6,18H,7-9H2,1-2H3;3-6,13,15H,7-8H2,1-2H3;2-6H,1H3;1H2
• InChIKey: HTZWREGRYVNWOW-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 209.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.82
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromoacetyl bromide;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl benzoate;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-bromoacetate;toluene?

The IUPAC name of 2-bromoacetyl bromide;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl benzoate;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-bromoacetate;toluene (CID 158587495) is 2-bromoacetyl bromide;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl benzoate;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-bromoacetate;toluene.

What is the SMILES notation for 2-bromoacetyl bromide;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl benzoate;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-bromoacetate;toluene?

The canonical SMILES for 2-bromoacetyl bromide;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl benzoate;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-bromoacetate;toluene is CC(C)(C)C(=O)c1ccc(OCCOC(=O)c2ccccc2)cc1.CC(C)(O)C(=O)c1ccc(OCCO)cc1.CC(C)(O)C(=O)c1ccc(OCCOC(=O)CBr)cc1.Cc1ccccc1.O=C(Br)CBr.

What is the InChIKey of 2-bromoacetyl bromide;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl benzoate;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-bromoacetate;toluene?

The InChIKey is HTZWREGRYVNWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4.C14H17BrO5.C12H16O4.C7H8.C2H2Br2O/c1-20(2,3)18(21)15-9-11-17(12-10-15)23-13-14-24-19(22)16-7-5-4-6-8-16;1-14(2,18)13(17)10-3-5-11(6-4-10)19-7-8-20-12(16)9-15;1-12(2,15)11(14)9-3-5-10(6-4-9)16-8-7-13;1-7-5-3-2-4-6-7;3-1-2(4)5/h4-12H,13-14H2,1-3H3;3-6,18H,7-9H2,1-2H3;3-6,13,15H,7-8H2,1-2H3;2-6H,1H3;1H2.

What are the key properties of 2-bromoacetyl bromide;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl benzoate;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-bromoacetate;toluene?

2-bromoacetyl bromide;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl benzoate;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-bromoacetate;toluene has a molecular weight of 1189.82 g/mol, XLogP of 10.42, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromoacetyl bromide;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl benzoate;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-bromoacetate;toluene is sourced from PubChem (CID 158587495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).