1-ethoxy-3-phenyl-4-(2-phenylethynyl)-2,1lambda5-benzoxaphosphinine 1-oxide

C24H19O3P — CID 12988806

IUPAC1-ethoxy-3-phenyl-4-(2-phenylethynyl)-2,1lambda5-benzoxaphosphinine 1-oxide
SMILESCCOP1(=O)OC(c2ccccc2)=C(C#Cc2ccccc2)c2ccccc21
InChIInChI=1S/C24H19O3P/c1-2-26-28(25)23-16-10-9-15-21(23)22(18-17-19-11-5-3-6-12-19)24(27-28)20-13-7-4-8-14-20/h3-16H,2H2,1H3
InChIKeyZENAYJWZMBEBIW-UHFFFAOYSA-N
MW386.39 g/mol
LogP5.49
Rot. Bonds3

About 1-ethoxy-3-phenyl-4-(2-phenylethynyl)-2,1lambda5-benzoxaphosphinine 1-oxide

1-ethoxy-3-phenyl-4-(2-phenylethynyl)-2,1lambda5-benzoxaphosphinine 1-oxide (PubChem CID 12988806) has the molecular formula C24H19O3P and a molecular weight of 386.39 g/mol. Its IUPAC name is 1-ethoxy-3-phenyl-4-(2-phenylethynyl)-2,1lambda5-benzoxaphosphinine 1-oxide.

Molecular Properties

Compound Name1-ethoxy-3-phenyl-4-(2-phenylethynyl)-2,1lambda5-benzoxaphosphinine 1-oxide
PubChem CID12988806
Molecular FormulaC24H19O3P
Molecular Weight386.39 g/mol
Exact Mass386.11
IUPAC Name1-ethoxy-3-phenyl-4-(2-phenylethynyl)-2,1lambda5-benzoxaphosphinine 1-oxide
SMILESCCOP1(=O)OC(c2ccccc2)=C(C#Cc2ccccc2)c2ccccc21
InChIInChI=1S/C24H19O3P/c1-2-26-28(25)23-16-10-9-15-21(23)22(18-17-19-11-5-3-6-12-19)24(27-28)20-13-7-4-8-14-20/h3-16H,2H2,1H3
InChIKeyZENAYJWZMBEBIW-UHFFFAOYSA-N
XLogP5.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.39
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-phenyl-4-(2-phenylethynyl)-2,1lambda5-benzoxaphosphinine 1-oxide?
The IUPAC name of 1-ethoxy-3-phenyl-4-(2-phenylethynyl)-2,1lambda5-benzoxaphosphinine 1-oxide (CID 12988806) is 1-ethoxy-3-phenyl-4-(2-phenylethynyl)-2,1lambda5-benzoxaphosphinine 1-oxide.
What is the SMILES notation for 1-ethoxy-3-phenyl-4-(2-phenylethynyl)-2,1lambda5-benzoxaphosphinine 1-oxide?
The canonical SMILES for 1-ethoxy-3-phenyl-4-(2-phenylethynyl)-2,1lambda5-benzoxaphosphinine 1-oxide is CCOP1(=O)OC(c2ccccc2)=C(C#Cc2ccccc2)c2ccccc21.
What is the InChIKey of 1-ethoxy-3-phenyl-4-(2-phenylethynyl)-2,1lambda5-benzoxaphosphinine 1-oxide?
The InChIKey is ZENAYJWZMBEBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19O3P/c1-2-26-28(25)23-16-10-9-15-21(23)22(18-17-19-11-5-3-6-12-19)24(27-28)20-13-7-4-8-14-20/h3-16H,2H2,1H3.
What are the key properties of 1-ethoxy-3-phenyl-4-(2-phenylethynyl)-2,1lambda5-benzoxaphosphinine 1-oxide?
1-ethoxy-3-phenyl-4-(2-phenylethynyl)-2,1lambda5-benzoxaphosphinine 1-oxide has a molecular weight of 386.39 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-phenyl-4-(2-phenylethynyl)-2,1lambda5-benzoxaphosphinine 1-oxide is sourced from PubChem (CID 12988806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).