[(1Z,3E)-4-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-1,3-diphenylbuta-1,3-dien-2-yl] acetate

C23H25O5P — CID 102064291

IUPAC[(1Z,3E)-4-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-1,3-diphenylbuta-1,3-dien-2-yl] acetate
SMILESCC(=O)OC(=C\c1ccccc1)/C(=C/[P+]1([O-])OCC(C)(C)CO1)c1ccccc1
InChIInChI=1S/C23H25O5P/c1-18(24)28-22(14-19-10-6-4-7-11-19)21(20-12-8-5-9-13-20)15-29(25)26-16-23(2,3)17-27-29/h4-15H,16-17H2,1-3H3/b21-15+,22-14-
InChIKeyIDBFYPXSUAIRDX-JDOZLOAYSA-N
MW412.42 g/mol
LogP4.83
Rot. Bonds5

About [(1Z,3E)-4-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-1,3-diphenylbuta-1,3-dien-2-yl] acetate

[(1Z,3E)-4-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-1,3-diphenylbuta-1,3-dien-2-yl] acetate (PubChem CID 102064291) has the molecular formula C23H25O5P and a molecular weight of 412.42 g/mol. Its IUPAC name is [(1Z,3E)-4-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-1,3-diphenylbuta-1,3-dien-2-yl] acetate.

Molecular Properties

Compound Name[(1Z,3E)-4-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-1,3-diphenylbuta-1,3-dien-2-yl] acetate
PubChem CID102064291
Molecular FormulaC23H25O5P
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Name[(1Z,3E)-4-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-1,3-diphenylbuta-1,3-dien-2-yl] acetate
SMILESCC(=O)OC(=C\c1ccccc1)/C(=C/[P+]1([O-])OCC(C)(C)CO1)c1ccccc1
InChIInChI=1S/C23H25O5P/c1-18(24)28-22(14-19-10-6-4-7-11-19)21(20-12-8-5-9-13-20)15-29(25)26-16-23(2,3)17-27-29/h4-15H,16-17H2,1-3H3/b21-15+,22-14-
InChIKeyIDBFYPXSUAIRDX-JDOZLOAYSA-N
XLogP4.83
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1Z,3E)-4-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-1,3-diphenylbuta-1,3-dien-2-yl] acetate?
The IUPAC name of [(1Z,3E)-4-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-1,3-diphenylbuta-1,3-dien-2-yl] acetate (CID 102064291) is [(1Z,3E)-4-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-1,3-diphenylbuta-1,3-dien-2-yl] acetate.
What is the SMILES notation for [(1Z,3E)-4-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-1,3-diphenylbuta-1,3-dien-2-yl] acetate?
The canonical SMILES for [(1Z,3E)-4-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-1,3-diphenylbuta-1,3-dien-2-yl] acetate is CC(=O)OC(=C\c1ccccc1)/C(=C/[P+]1([O-])OCC(C)(C)CO1)c1ccccc1.
What is the InChIKey of [(1Z,3E)-4-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-1,3-diphenylbuta-1,3-dien-2-yl] acetate?
The InChIKey is IDBFYPXSUAIRDX-JDOZLOAYSA-N. The full InChI is InChI=1S/C23H25O5P/c1-18(24)28-22(14-19-10-6-4-7-11-19)21(20-12-8-5-9-13-20)15-29(25)26-16-23(2,3)17-27-29/h4-15H,16-17H2,1-3H3/b21-15+,22-14-.
What are the key properties of [(1Z,3E)-4-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-1,3-diphenylbuta-1,3-dien-2-yl] acetate?
[(1Z,3E)-4-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-1,3-diphenylbuta-1,3-dien-2-yl] acetate has a molecular weight of 412.42 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3E)-4-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)-1,3-diphenylbuta-1,3-dien-2-yl] acetate is sourced from PubChem (CID 102064291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).