4-hydroxy-4-oxobut-2-enoate;phenacyl(triphenyl)phosphanium

C30H25O5P — CID 71367906

IUPAC4-hydroxy-4-oxobut-2-enoate;phenacyl(triphenyl)phosphanium
SMILESO=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.O=C([O-])C=CC(=O)O
InChIInChI=1S/C26H22OP.C4H4O4/c27-26(22-13-5-1-6-14-22)21-28(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;5-3(6)1-2-4(7)8/h1-20H,21H2;1-2H,(H,5,6)(H,7,8)/q+1;/p-1
InChIKeyZOYGJSKJOVFRCE-UHFFFAOYSA-M
MW496.50 g/mol
LogP3.24
Rot. Bonds8

About 4-hydroxy-4-oxobut-2-enoate;phenacyl(triphenyl)phosphanium

4-hydroxy-4-oxobut-2-enoate;phenacyl(triphenyl)phosphanium (PubChem CID 71367906) has the molecular formula C30H25O5P and a molecular weight of 496.50 g/mol. Its IUPAC name is 4-hydroxy-4-oxobut-2-enoate;phenacyl(triphenyl)phosphanium.

Molecular Properties

Compound Name4-hydroxy-4-oxobut-2-enoate;phenacyl(triphenyl)phosphanium
PubChem CID71367906
Molecular FormulaC30H25O5P
Molecular Weight496.50 g/mol
Exact Mass496.14
IUPAC Name4-hydroxy-4-oxobut-2-enoate;phenacyl(triphenyl)phosphanium
SMILESO=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.O=C([O-])C=CC(=O)O
InChIInChI=1S/C26H22OP.C4H4O4/c27-26(22-13-5-1-6-14-22)21-28(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;5-3(6)1-2-4(7)8/h1-20H,21H2;1-2H,(H,5,6)(H,7,8)/q+1;/p-1
InChIKeyZOYGJSKJOVFRCE-UHFFFAOYSA-M
XLogP3.24
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

tris(3-carboxyphenyl)-phenacylphosphanium
CID 139734727
naphthalen-1-yl-phenacyl-diphenylphosphanium
CID 139734884
tris(4-cyclohexylphenyl)-phenacylphosphanium
CID 139734395
(E)-but-2-enedioic acid;1-phenylpropan-1-one
CID 172758330
λ2-plumbane;4-oxo-4-phenylbut-2-enoic acid
CID 173413891
tris(carboxymethyl(triphenyl)phosphanium);ruthenium
CID 154640778
(2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide
CID 126957206
(E)-5-oxo-5-phenylpent-2-enoic acid
CID 23337590
tris(3-azidophenyl)-phenacylphosphanium
CID 139734244
azanium (E)-4-hydroxy-4-oxobut-2-enoate
CID 86747612
diazanium;but-2-enedioate;but-2-enedioic acid
CID 158249134
(3-chloro-2-oxopropyl)-triphenylphosphanium chloride
CID 2773628

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-oxobut-2-enoate;phenacyl(triphenyl)phosphanium?
The IUPAC name of 4-hydroxy-4-oxobut-2-enoate;phenacyl(triphenyl)phosphanium (CID 71367906) is 4-hydroxy-4-oxobut-2-enoate;phenacyl(triphenyl)phosphanium.
What is the SMILES notation for 4-hydroxy-4-oxobut-2-enoate;phenacyl(triphenyl)phosphanium?
The canonical SMILES for 4-hydroxy-4-oxobut-2-enoate;phenacyl(triphenyl)phosphanium is O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.O=C([O-])C=CC(=O)O.
What is the InChIKey of 4-hydroxy-4-oxobut-2-enoate;phenacyl(triphenyl)phosphanium?
The InChIKey is ZOYGJSKJOVFRCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H22OP.C4H4O4/c27-26(22-13-5-1-6-14-22)21-28(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;5-3(6)1-2-4(7)8/h1-20H,21H2;1-2H,(H,5,6)(H,7,8)/q+1;/p-1.
What are the key properties of 4-hydroxy-4-oxobut-2-enoate;phenacyl(triphenyl)phosphanium?
4-hydroxy-4-oxobut-2-enoate;phenacyl(triphenyl)phosphanium has a molecular weight of 496.50 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-oxobut-2-enoate;phenacyl(triphenyl)phosphanium is sourced from PubChem (CID 71367906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).