(4-bromobenzoyl) 4-methylbenzenecarboperoxoate

C15H11BrO4 — CID 163445430

IUPAC(4-bromobenzoyl) 4-methylbenzenecarboperoxoate
SMILESCc1ccc(C(=O)OOC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C15H11BrO4/c1-10-2-4-11(5-3-10)14(17)19-20-15(18)12-6-8-13(16)9-7-12/h2-9H,1H3
InChIKeyNMULMOWLYXIEBR-UHFFFAOYSA-N
MW335.15 g/mol
LogP3.69
Rot. Bonds2

About (4-bromobenzoyl) 4-methylbenzenecarboperoxoate

(4-bromobenzoyl) 4-methylbenzenecarboperoxoate (PubChem CID 163445430) has the molecular formula C15H11BrO4 and a molecular weight of 335.15 g/mol. Its IUPAC name is (4-bromobenzoyl) 4-methylbenzenecarboperoxoate.

Molecular Properties

Compound Name(4-bromobenzoyl) 4-methylbenzenecarboperoxoate
PubChem CID163445430
Molecular FormulaC15H11BrO4
Molecular Weight335.15 g/mol
Exact Mass333.98
IUPAC Name(4-bromobenzoyl) 4-methylbenzenecarboperoxoate
SMILESCc1ccc(C(=O)OOC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C15H11BrO4/c1-10-2-4-11(5-3-10)14(17)19-20-15(18)12-6-8-13(16)9-7-12/h2-9H,1H3
InChIKeyNMULMOWLYXIEBR-UHFFFAOYSA-N
XLogP3.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

carboxy 4-methylbenzenecarboperoxoate
CID 18373615
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate
CID 5344837
[4-(hydroxymethyl)benzoyl] 4-methylbenzenecarboperoxoate
CID 163593523
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
acetyl 4-bromobenzoate
CID 12637961
2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 131954877
1-dodecylperoxydodecane;(4-methylbenzoyl) 4-methylbenzenecarboperoxoate
CID 174783288
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate
CID 6267484
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate
CID 102305242

Frequently Asked Questions

What is the IUPAC name of (4-bromobenzoyl) 4-methylbenzenecarboperoxoate?
The IUPAC name of (4-bromobenzoyl) 4-methylbenzenecarboperoxoate (CID 163445430) is (4-bromobenzoyl) 4-methylbenzenecarboperoxoate.
What is the SMILES notation for (4-bromobenzoyl) 4-methylbenzenecarboperoxoate?
The canonical SMILES for (4-bromobenzoyl) 4-methylbenzenecarboperoxoate is Cc1ccc(C(=O)OOC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (4-bromobenzoyl) 4-methylbenzenecarboperoxoate?
The InChIKey is NMULMOWLYXIEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO4/c1-10-2-4-11(5-3-10)14(17)19-20-15(18)12-6-8-13(16)9-7-12/h2-9H,1H3.
What are the key properties of (4-bromobenzoyl) 4-methylbenzenecarboperoxoate?
(4-bromobenzoyl) 4-methylbenzenecarboperoxoate has a molecular weight of 335.15 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromobenzoyl) 4-methylbenzenecarboperoxoate is sourced from PubChem (CID 163445430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).