[2-(2-bromobenzoyl)oxy-2-methylpropyl] 2-bromobenzoate

C18H16Br2O4 — CID 23126042

IUPAC[2-(2-bromobenzoyl)oxy-2-methylpropyl] 2-bromobenzoate
SMILESCC(C)(COC(=O)c1ccccc1Br)OC(=O)c1ccccc1Br
InChIInChI=1S/C18H16Br2O4/c1-18(2,24-17(22)13-8-4-6-10-15(13)20)11-23-16(21)12-7-3-5-9-14(12)19/h3-10H,11H2,1-2H3
InChIKeyYLBCXGBEEXCYPD-UHFFFAOYSA-N
MW456.13 g/mol
LogP5.00
Rot. Bonds5

About [2-(2-bromobenzoyl)oxy-2-methylpropyl] 2-bromobenzoate

[2-(2-bromobenzoyl)oxy-2-methylpropyl] 2-bromobenzoate (PubChem CID 23126042) has the molecular formula C18H16Br2O4 and a molecular weight of 456.13 g/mol. Its IUPAC name is [2-(2-bromobenzoyl)oxy-2-methylpropyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-(2-bromobenzoyl)oxy-2-methylpropyl] 2-bromobenzoate
PubChem CID23126042
Molecular FormulaC18H16Br2O4
Molecular Weight456.13 g/mol
Exact Mass453.94
IUPAC Name[2-(2-bromobenzoyl)oxy-2-methylpropyl] 2-bromobenzoate
SMILESCC(C)(COC(=O)c1ccccc1Br)OC(=O)c1ccccc1Br
InChIInChI=1S/C18H16Br2O4/c1-18(2,24-17(22)13-8-4-6-10-15(13)20)11-23-16(21)12-7-3-5-9-14(12)19/h3-10H,11H2,1-2H3
InChIKeyYLBCXGBEEXCYPD-UHFFFAOYSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.13
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(2-bromobenzoyl)oxy-2-methylpropyl] 2-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromobenzoyl)oxy-2-methylpropyl] 2-bromobenzoate?
The IUPAC name of [2-(2-bromobenzoyl)oxy-2-methylpropyl] 2-bromobenzoate (CID 23126042) is [2-(2-bromobenzoyl)oxy-2-methylpropyl] 2-bromobenzoate.
What is the SMILES notation for [2-(2-bromobenzoyl)oxy-2-methylpropyl] 2-bromobenzoate?
The canonical SMILES for [2-(2-bromobenzoyl)oxy-2-methylpropyl] 2-bromobenzoate is CC(C)(COC(=O)c1ccccc1Br)OC(=O)c1ccccc1Br.
What is the InChIKey of [2-(2-bromobenzoyl)oxy-2-methylpropyl] 2-bromobenzoate?
The InChIKey is YLBCXGBEEXCYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2O4/c1-18(2,24-17(22)13-8-4-6-10-15(13)20)11-23-16(21)12-7-3-5-9-14(12)19/h3-10H,11H2,1-2H3.
What are the key properties of [2-(2-bromobenzoyl)oxy-2-methylpropyl] 2-bromobenzoate?
[2-(2-bromobenzoyl)oxy-2-methylpropyl] 2-bromobenzoate has a molecular weight of 456.13 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromobenzoyl)oxy-2-methylpropyl] 2-bromobenzoate is sourced from PubChem (CID 23126042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).