8-bromo-2-ethoxy-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide

C16H14BrO3P — CID 142733794

IUPAC8-bromo-2-ethoxy-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide
SMILESCCOP1(=O)C=C(c2ccccc2)c2cccc(Br)c2O1
InChIInChI=1S/C16H14BrO3P/c1-2-19-21(18)11-14(12-7-4-3-5-8-12)13-9-6-10-15(17)16(13)20-21/h3-11H,2H2,1H3
InChIKeyNNGQUMRMFYZZIM-UHFFFAOYSA-N
MW365.16 g/mol
LogP5.46
Rot. Bonds3

About 8-bromo-2-ethoxy-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide

8-bromo-2-ethoxy-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide (PubChem CID 142733794) has the molecular formula C16H14BrO3P and a molecular weight of 365.16 g/mol. Its IUPAC name is 8-bromo-2-ethoxy-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide.

Molecular Properties

Compound Name8-bromo-2-ethoxy-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide
PubChem CID142733794
Molecular FormulaC16H14BrO3P
Molecular Weight365.16 g/mol
Exact Mass363.99
IUPAC Name8-bromo-2-ethoxy-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide
SMILESCCOP1(=O)C=C(c2ccccc2)c2cccc(Br)c2O1
InChIInChI=1S/C16H14BrO3P/c1-2-19-21(18)11-14(12-7-4-3-5-8-12)13-9-6-10-15(17)16(13)20-21/h3-11H,2H2,1H3
InChIKeyNNGQUMRMFYZZIM-UHFFFAOYSA-N
XLogP5.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.16
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-ethoxy-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide?
The IUPAC name of 8-bromo-2-ethoxy-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide (CID 142733794) is 8-bromo-2-ethoxy-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide.
What is the SMILES notation for 8-bromo-2-ethoxy-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide?
The canonical SMILES for 8-bromo-2-ethoxy-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide is CCOP1(=O)C=C(c2ccccc2)c2cccc(Br)c2O1.
What is the InChIKey of 8-bromo-2-ethoxy-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide?
The InChIKey is NNGQUMRMFYZZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrO3P/c1-2-19-21(18)11-14(12-7-4-3-5-8-12)13-9-6-10-15(17)16(13)20-21/h3-11H,2H2,1H3.
What are the key properties of 8-bromo-2-ethoxy-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide?
8-bromo-2-ethoxy-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide has a molecular weight of 365.16 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-ethoxy-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide is sourced from PubChem (CID 142733794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).