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

C16H13ClIO3P — CID 23421451

IUPAC7-chloro-1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCOP1(=O)OC(c2ccccc2)=C(I)c2ccc(Cl)cc21
InChIInChI=1S/C16H13ClIO3P/c1-2-20-22(19)14-10-12(17)8-9-13(14)15(18)16(21-22)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyIQMRIDBYFZOVRF-UHFFFAOYSA-N
MW446.61 g/mol
LogP5.49
Rot. Bonds3

About 7-chloro-1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide

7-chloro-1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide (PubChem CID 23421451) has the molecular formula C16H13ClIO3P and a molecular weight of 446.61 g/mol. Its IUPAC name is 7-chloro-1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide.

Molecular Properties

Compound Name7-chloro-1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide
PubChem CID23421451
Molecular FormulaC16H13ClIO3P
Molecular Weight446.61 g/mol
Exact Mass445.93
IUPAC Name7-chloro-1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCOP1(=O)OC(c2ccccc2)=C(I)c2ccc(Cl)cc21
InChIInChI=1S/C16H13ClIO3P/c1-2-20-22(19)14-10-12(17)8-9-13(14)15(18)16(21-22)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyIQMRIDBYFZOVRF-UHFFFAOYSA-N
XLogP5.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 55.49
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'}

Analyze 7-chloro-1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide?
The IUPAC name of 7-chloro-1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide (CID 23421451) is 7-chloro-1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide.
What is the SMILES notation for 7-chloro-1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide?
The canonical SMILES for 7-chloro-1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide is CCOP1(=O)OC(c2ccccc2)=C(I)c2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide?
The InChIKey is IQMRIDBYFZOVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClIO3P/c1-2-20-22(19)14-10-12(17)8-9-13(14)15(18)16(21-22)11-6-4-3-5-7-11/h3-10H,2H2,1H3.
What are the key properties of 7-chloro-1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide?
7-chloro-1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide has a molecular weight of 446.61 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 7-chloro-1-ethoxy-4-iodo-3-phenyl-2,1λ5-benzoxaphosphinine 1-oxide is sourced from PubChem (CID 23421451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).