1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide

C16H14IO3P — CID 11292827

IUPAC1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCOP1(=O)OC(c2ccccc2)=C(I)c2ccccc21
InChIInChI=1S/C16H14IO3P/c1-2-19-21(18)14-11-7-6-10-13(14)15(17)16(20-21)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyOBUYWAYYJNQJFO-UHFFFAOYSA-N
MW412.16 g/mol
LogP4.83
Rot. Bonds3

About 1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide

1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide (PubChem CID 11292827) has the molecular formula C16H14IO3P and a molecular weight of 412.16 g/mol. Its IUPAC name is 1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide.

Molecular Properties

Compound Name1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide
PubChem CID11292827
Molecular FormulaC16H14IO3P
Molecular Weight412.16 g/mol
Exact Mass411.97
IUPAC Name1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCOP1(=O)OC(c2ccccc2)=C(I)c2ccccc21
InChIInChI=1S/C16H14IO3P/c1-2-19-21(18)14-11-7-6-10-13(14)15(17)16(20-21)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyOBUYWAYYJNQJFO-UHFFFAOYSA-N
XLogP4.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.16
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide?
The IUPAC name of 1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide (CID 11292827) is 1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide.
What is the SMILES notation for 1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide?
The canonical SMILES for 1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide is CCOP1(=O)OC(c2ccccc2)=C(I)c2ccccc21.
What is the InChIKey of 1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide?
The InChIKey is OBUYWAYYJNQJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14IO3P/c1-2-19-21(18)14-11-7-6-10-13(14)15(17)16(20-21)12-8-4-3-5-9-12/h3-11H,2H2,1H3.
What are the key properties of 1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide?
1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide has a molecular weight of 412.16 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide is sourced from PubChem (CID 11292827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).