3-[2-(4-bromophenyl)phenyl]-2-hydroperoxybut-3-en-1-ol

C16H15BrO3 — CID 91128904

IUPAC3-[2-(4-bromophenyl)phenyl]-2-hydroperoxybut-3-en-1-ol
SMILESC=C(c1ccccc1-c1ccc(Br)cc1)C(CO)OO
InChIInChI=1S/C16H15BrO3/c1-11(16(10-18)20-19)14-4-2-3-5-15(14)12-6-8-13(17)9-7-12/h2-9,16,18-19H,1,10H2
InChIKeyMMZPGNUCOPMUHZ-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.98
Rot. Bonds5

About 3-[2-(4-bromophenyl)phenyl]-2-hydroperoxybut-3-en-1-ol

3-[2-(4-bromophenyl)phenyl]-2-hydroperoxybut-3-en-1-ol (PubChem CID 91128904) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)phenyl]-2-hydroperoxybut-3-en-1-ol.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)phenyl]-2-hydroperoxybut-3-en-1-ol
PubChem CID91128904
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Name3-[2-(4-bromophenyl)phenyl]-2-hydroperoxybut-3-en-1-ol
SMILESC=C(c1ccccc1-c1ccc(Br)cc1)C(CO)OO
InChIInChI=1S/C16H15BrO3/c1-11(16(10-18)20-19)14-4-2-3-5-15(14)12-6-8-13(17)9-7-12/h2-9,16,18-19H,1,10H2
InChIKeyMMZPGNUCOPMUHZ-UHFFFAOYSA-N
XLogP3.98
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)phenyl]-2-hydroperoxybut-3-en-1-ol?
The IUPAC name of 3-[2-(4-bromophenyl)phenyl]-2-hydroperoxybut-3-en-1-ol (CID 91128904) is 3-[2-(4-bromophenyl)phenyl]-2-hydroperoxybut-3-en-1-ol.
What is the SMILES notation for 3-[2-(4-bromophenyl)phenyl]-2-hydroperoxybut-3-en-1-ol?
The canonical SMILES for 3-[2-(4-bromophenyl)phenyl]-2-hydroperoxybut-3-en-1-ol is C=C(c1ccccc1-c1ccc(Br)cc1)C(CO)OO.
What is the InChIKey of 3-[2-(4-bromophenyl)phenyl]-2-hydroperoxybut-3-en-1-ol?
The InChIKey is MMZPGNUCOPMUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3/c1-11(16(10-18)20-19)14-4-2-3-5-15(14)12-6-8-13(17)9-7-12/h2-9,16,18-19H,1,10H2.
What are the key properties of 3-[2-(4-bromophenyl)phenyl]-2-hydroperoxybut-3-en-1-ol?
3-[2-(4-bromophenyl)phenyl]-2-hydroperoxybut-3-en-1-ol has a molecular weight of 335.20 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)phenyl]-2-hydroperoxybut-3-en-1-ol is sourced from PubChem (CID 91128904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).