[2-(2-bromo-2-methylpropanoyl)oxyphenyl] 2-bromo-2-methylpropanoate

C14H16Br2O4 — CID 101006572

IUPAC[2-(2-bromo-2-methylpropanoyl)oxyphenyl] 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)Oc1ccccc1OC(=O)C(C)(C)Br
InChIInChI=1S/C14H16Br2O4/c1-13(2,15)11(17)19-9-7-5-6-8-10(9)20-12(18)14(3,4)16/h5-8H,1-4H3
InChIKeyQUZDFENJJKXQIQ-UHFFFAOYSA-N
MW408.09 g/mol
LogP3.84
Rot. Bonds4

About [2-(2-bromo-2-methylpropanoyl)oxyphenyl] 2-bromo-2-methylpropanoate

[2-(2-bromo-2-methylpropanoyl)oxyphenyl] 2-bromo-2-methylpropanoate (PubChem CID 101006572) has the molecular formula C14H16Br2O4 and a molecular weight of 408.09 g/mol. Its IUPAC name is [2-(2-bromo-2-methylpropanoyl)oxyphenyl] 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name[2-(2-bromo-2-methylpropanoyl)oxyphenyl] 2-bromo-2-methylpropanoate
PubChem CID101006572
Molecular FormulaC14H16Br2O4
Molecular Weight408.09 g/mol
Exact Mass405.94
IUPAC Name[2-(2-bromo-2-methylpropanoyl)oxyphenyl] 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)Oc1ccccc1OC(=O)C(C)(C)Br
InChIInChI=1S/C14H16Br2O4/c1-13(2,15)11(17)19-9-7-5-6-8-10(9)20-12(18)14(3,4)16/h5-8H,1-4H3
InChIKeyQUZDFENJJKXQIQ-UHFFFAOYSA-N
XLogP3.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate
CID 2320209
(4-benzoylphenyl) 2-bromo-2-methylpropanoate
CID 59741508
[1-[2-(2-benzoyloxy-2-methylpropanoyl)oxyphenoxy]-2-methyl-1-oxopropan-2-yl] benzoate
CID 141424460
(2-methoxyphenyl) 2,2,2-trifluoroacetate
CID 613204
bis(2-ethylphenyl) 2,2-dimethylpropanedioate
CID 91723973
(2-fluorophenyl) 2-hydroxy-2-methylpropanoate
CID 117051075
3,4,5-tris[(2-bromo-2-methylpropanoyl)oxy]benzoic acid
CID 71406625
[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium
CID 156684040
[2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate
CID 13066161
2-(2-iodo-2-methylpropanoyl)oxybenzoic acid
CID 154609479
(2-ethylphenyl) 2,2-dimethylbutanoate
CID 174752063
[4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate
CID 140527532

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-2-methylpropanoyl)oxyphenyl] 2-bromo-2-methylpropanoate?
The IUPAC name of [2-(2-bromo-2-methylpropanoyl)oxyphenyl] 2-bromo-2-methylpropanoate (CID 101006572) is [2-(2-bromo-2-methylpropanoyl)oxyphenyl] 2-bromo-2-methylpropanoate.
What is the SMILES notation for [2-(2-bromo-2-methylpropanoyl)oxyphenyl] 2-bromo-2-methylpropanoate?
The canonical SMILES for [2-(2-bromo-2-methylpropanoyl)oxyphenyl] 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)Oc1ccccc1OC(=O)C(C)(C)Br.
What is the InChIKey of [2-(2-bromo-2-methylpropanoyl)oxyphenyl] 2-bromo-2-methylpropanoate?
The InChIKey is QUZDFENJJKXQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2O4/c1-13(2,15)11(17)19-9-7-5-6-8-10(9)20-12(18)14(3,4)16/h5-8H,1-4H3.
What are the key properties of [2-(2-bromo-2-methylpropanoyl)oxyphenyl] 2-bromo-2-methylpropanoate?
[2-(2-bromo-2-methylpropanoyl)oxyphenyl] 2-bromo-2-methylpropanoate has a molecular weight of 408.09 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-2-methylpropanoyl)oxyphenyl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 101006572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).