[(E)-2-bromo-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium bromide

C25H25Br2O2P — CID 10674167

IUPAC[(E)-2-bromo-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium bromide
SMILESCC(C)OC(=O)/C=C(/Br)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C25H25BrO2P.BrH/c1-20(2)28-25(27)18-21(26)19-29(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24;/h3-18,20H,19H2,1-2H3;1H/q+1;/p-1/b21-18+;
InChIKeyKXMJDRQPZBDEAZ-GOSREXKOSA-M
MW548.26 g/mol
LogP2.21
Rot. Bonds7

About [(E)-2-bromo-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium bromide

[(E)-2-bromo-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium bromide (PubChem CID 10674167) has the molecular formula C25H25Br2O2P and a molecular weight of 548.26 g/mol. Its IUPAC name is [(E)-2-bromo-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[(E)-2-bromo-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium bromide
PubChem CID10674167
Molecular FormulaC25H25Br2O2P
Molecular Weight548.26 g/mol
Exact Mass546.00
IUPAC Name[(E)-2-bromo-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium bromide
SMILESCC(C)OC(=O)/C=C(/Br)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C25H25BrO2P.BrH/c1-20(2)28-25(27)18-21(26)19-29(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24;/h3-18,20H,19H2,1-2H3;1H/q+1;/p-1/b21-18+;
InChIKeyKXMJDRQPZBDEAZ-GOSREXKOSA-M
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.26
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(E)-2-bromo-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium bromide 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 [(E)-2-bromo-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium bromide?
The IUPAC name of [(E)-2-bromo-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium bromide (CID 10674167) is [(E)-2-bromo-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium bromide.
What is the SMILES notation for [(E)-2-bromo-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium bromide?
The canonical SMILES for [(E)-2-bromo-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium bromide is CC(C)OC(=O)/C=C(/Br)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [(E)-2-bromo-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium bromide?
The InChIKey is KXMJDRQPZBDEAZ-GOSREXKOSA-M. The full InChI is InChI=1S/C25H25BrO2P.BrH/c1-20(2)28-25(27)18-21(26)19-29(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24;/h3-18,20H,19H2,1-2H3;1H/q+1;/p-1/b21-18+;.
What are the key properties of [(E)-2-bromo-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium bromide?
[(E)-2-bromo-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium bromide has a molecular weight of 548.26 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-bromo-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium bromide is sourced from PubChem (CID 10674167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).