[(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide

C23H22BrO2P — CID 6450201

IUPAC[(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide
SMILESCOC(=O)/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C23H22O2P.BrH/c1-25-23(24)18-11-19-26(20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22;/h2-18H,19H2,1H3;1H/q+1;/p-1/b18-11+;
InChIKeyKSTXYAKHACCZSD-NWBUNABESA-M
MW441.31 g/mol
LogP0.71
Rot. Bonds6

About [(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide

[(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide (PubChem CID 6450201) has the molecular formula C23H22BrO2P and a molecular weight of 441.31 g/mol. Its IUPAC name is [(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide
PubChem CID6450201
Molecular FormulaC23H22BrO2P
Molecular Weight441.31 g/mol
Exact Mass440.05
IUPAC Name[(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide
SMILESCOC(=O)/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C23H22O2P.BrH/c1-25-23(24)18-11-19-26(20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22;/h2-18H,19H2,1H3;1H/q+1;/p-1/b18-11+;
InChIKeyKSTXYAKHACCZSD-NWBUNABESA-M
XLogP0.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 50.71
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'}

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Related Compounds

[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide
CID 172710596
1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164679144
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
[(E)-4-hydroxybut-2-enyl]-triphenylphosphanium
CID 10894920
[(E)-but-2-enyl]-triphenylphosphanium iodide
CID 19366382
(8-methoxy-3,7-dimethyl-8-oxoocta-2,6-dienyl)-triphenylphosphanium
CID 57349793
methyl (E,5S)-5-[dimethyl(phenyl)silyl]-7-oxohept-2-enoate
CID 11011733
methyl (Z)-4-(4-bromophenyl)but-2-enoate
CID 118947159
methyl (E)-5-phenylsulfanylpent-2-enoate
CID 15864765
(3-methoxy-3-oxopropyl)-triphenylphosphanium
CID 6332300
methyl (E)-3-diphenylphosphanylprop-2-enoate
CID 15878850
methyl (E)-5-(benzylamino)pent-2-enoate
CID 11085308

Frequently Asked Questions

What is the IUPAC name of [(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide?
The IUPAC name of [(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide (CID 6450201) is [(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide.
What is the SMILES notation for [(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide?
The canonical SMILES for [(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide is COC(=O)/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide?
The InChIKey is KSTXYAKHACCZSD-NWBUNABESA-M. The full InChI is InChI=1S/C23H22O2P.BrH/c1-25-23(24)18-11-19-26(20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22;/h2-18H,19H2,1H3;1H/q+1;/p-1/b18-11+;.
What are the key properties of [(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide?
[(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide has a molecular weight of 441.31 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide is sourced from PubChem (CID 6450201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).