7-chloro-1-ethoxy-3-(4-ethylphenyl)-4-(2-phenylethynyl)-2,1λ5-benzoxaphosphinine 1-oxide

C26H22ClO3P — CID 46202177

IUPAC7-chloro-1-ethoxy-3-(4-ethylphenyl)-4-(2-phenylethynyl)-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCOP1(=O)OC(c2ccc(CC)cc2)=C(C#Cc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C26H22ClO3P/c1-3-19-10-13-21(14-11-19)26-24(16-12-20-8-6-5-7-9-20)23-17-15-22(27)18-25(23)31(28,30-26)29-4-2/h5-11,13-15,17-18H,3-4H2,1-2H3
InChIKeyZVGSHYMTGRDHJU-UHFFFAOYSA-N
MW448.89 g/mol
LogP6.71
Rot. Bonds4

About 7-chloro-1-ethoxy-3-(4-ethylphenyl)-4-(2-phenylethynyl)-2,1λ5-benzoxaphosphinine 1-oxide

7-chloro-1-ethoxy-3-(4-ethylphenyl)-4-(2-phenylethynyl)-2,1λ5-benzoxaphosphinine 1-oxide (PubChem CID 46202177) has the molecular formula C26H22ClO3P and a molecular weight of 448.89 g/mol. Its IUPAC name is 7-chloro-1-ethoxy-3-(4-ethylphenyl)-4-(2-phenylethynyl)-2,1λ5-benzoxaphosphinine 1-oxide.

Molecular Properties

Compound Name7-chloro-1-ethoxy-3-(4-ethylphenyl)-4-(2-phenylethynyl)-2,1λ5-benzoxaphosphinine 1-oxide
PubChem CID46202177
Molecular FormulaC26H22ClO3P
Molecular Weight448.89 g/mol
Exact Mass448.10
IUPAC Name7-chloro-1-ethoxy-3-(4-ethylphenyl)-4-(2-phenylethynyl)-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCOP1(=O)OC(c2ccc(CC)cc2)=C(C#Cc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C26H22ClO3P/c1-3-19-10-13-21(14-11-19)26-24(16-12-20-8-6-5-7-9-20)23-17-15-22(27)18-25(23)31(28,30-26)29-4-2/h5-11,13-15,17-18H,3-4H2,1-2H3
InChIKeyZVGSHYMTGRDHJU-UHFFFAOYSA-N
XLogP6.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.89
LogP ≤ 56.71
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'}

Analyze 7-chloro-1-ethoxy-3-(4-ethylphenyl)-4-(2-phenylethynyl)-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-3-(4-ethylphenyl)-4-(2-phenylethynyl)-2,1λ5-benzoxaphosphinine 1-oxide?
The IUPAC name of 7-chloro-1-ethoxy-3-(4-ethylphenyl)-4-(2-phenylethynyl)-2,1λ5-benzoxaphosphinine 1-oxide (CID 46202177) is 7-chloro-1-ethoxy-3-(4-ethylphenyl)-4-(2-phenylethynyl)-2,1λ5-benzoxaphosphinine 1-oxide.
What is the SMILES notation for 7-chloro-1-ethoxy-3-(4-ethylphenyl)-4-(2-phenylethynyl)-2,1λ5-benzoxaphosphinine 1-oxide?
The canonical SMILES for 7-chloro-1-ethoxy-3-(4-ethylphenyl)-4-(2-phenylethynyl)-2,1λ5-benzoxaphosphinine 1-oxide is CCOP1(=O)OC(c2ccc(CC)cc2)=C(C#Cc2ccccc2)c2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-1-ethoxy-3-(4-ethylphenyl)-4-(2-phenylethynyl)-2,1λ5-benzoxaphosphinine 1-oxide?
The InChIKey is ZVGSHYMTGRDHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClO3P/c1-3-19-10-13-21(14-11-19)26-24(16-12-20-8-6-5-7-9-20)23-17-15-22(27)18-25(23)31(28,30-26)29-4-2/h5-11,13-15,17-18H,3-4H2,1-2H3.
What are the key properties of 7-chloro-1-ethoxy-3-(4-ethylphenyl)-4-(2-phenylethynyl)-2,1λ5-benzoxaphosphinine 1-oxide?
7-chloro-1-ethoxy-3-(4-ethylphenyl)-4-(2-phenylethynyl)-2,1λ5-benzoxaphosphinine 1-oxide has a molecular weight of 448.89 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-ethoxy-3-(4-ethylphenyl)-4-(2-phenylethynyl)-2,1λ5-benzoxaphosphinine 1-oxide is sourced from PubChem (CID 46202177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).