[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide

C26H28BrO2P — CID 172710596

IUPAC[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide
SMILESCC(C)(C)OC(=O)/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C26H28O2P.BrH/c1-26(2,3)28-25(27)20-13-21-29(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24;/h4-20H,21H2,1-3H3;1H/q+1;/p-1/b20-13+;
InChIKeyFESLNPMVMBQSMP-UNUAAEKOSA-M
MW483.39 g/mol
LogP1.88
Rot. Bonds6

About [(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide

[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide (PubChem CID 172710596) has the molecular formula C26H28BrO2P and a molecular weight of 483.39 g/mol. Its IUPAC name is [(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide
PubChem CID172710596
Molecular FormulaC26H28BrO2P
Molecular Weight483.39 g/mol
Exact Mass482.10
IUPAC Name[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide
SMILESCC(C)(C)OC(=O)/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C26H28O2P.BrH/c1-26(2,3)28-25(27)20-13-21-29(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24;/h4-20H,21H2,1-3H3;1H/q+1;/p-1/b20-13+;
InChIKeyFESLNPMVMBQSMP-UNUAAEKOSA-M
XLogP1.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 51.88
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)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-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

Related Compounds

[(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide
CID 6450201
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate
CID 15402794
1-O-tert-butyl 6-O-methyl (E)-5-anilinohex-2-enedioate
CID 138453468
[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl] benzoate
CID 164819883
tert-butyl (E)-5-methylhex-2-enoate
CID 11446750
tert-butyl (E)-4-fluoro-4-phenylbut-2-enoate
CID 135066206
2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid
CID 71623527
tert-butyl (2E,5S,6R,7E)-8-(4-benzoylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate
CID 101225778
tert-butyl (E)-4-aminooxybut-2-enoate
CID 19790226
methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 10990388
tert-butyl (E)-3-(2-propan-2-ylsulfanylphenyl)prop-2-enoate
CID 58788884
(E,3S)-3-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-5-enoic acid
CID 24820687

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide?
The IUPAC name of [(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide (CID 172710596) is [(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide.
What is the SMILES notation for [(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide?
The canonical SMILES for [(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide is CC(C)(C)OC(=O)/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide?
The InChIKey is FESLNPMVMBQSMP-UNUAAEKOSA-M. The full InChI is InChI=1S/C26H28O2P.BrH/c1-26(2,3)28-25(27)20-13-21-29(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24;/h4-20H,21H2,1-3H3;1H/q+1;/p-1/b20-13+;.
What are the key properties of [(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide?
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide has a molecular weight of 483.39 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide is sourced from PubChem (CID 172710596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).