1-ethoxy-6-methoxy-3-phenyl-4-phenylselanyl-2,1λ5-benzoxaphosphinine 1-oxide

C23H21O4PSe — CID 170556112

IUPAC1-ethoxy-6-methoxy-3-phenyl-4-phenylselanyl-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCOP1(=O)OC(c2ccccc2)=C([Se]c2ccccc2)c2cc(OC)ccc21
InChIInChI=1S/C23H21O4PSe/c1-3-26-28(24)21-15-14-18(25-2)16-20(21)23(29-19-12-8-5-9-13-19)22(27-28)17-10-6-4-7-11-17/h4-16H,3H2,1-2H3
InChIKeyVGQRAAPBOFOEKW-UHFFFAOYSA-N
MW471.35 g/mol
LogP4.44
Rot. Bonds6

About 1-ethoxy-6-methoxy-3-phenyl-4-phenylselanyl-2,1λ5-benzoxaphosphinine 1-oxide

1-ethoxy-6-methoxy-3-phenyl-4-phenylselanyl-2,1λ5-benzoxaphosphinine 1-oxide (PubChem CID 170556112) has the molecular formula C23H21O4PSe and a molecular weight of 471.35 g/mol. Its IUPAC name is 1-ethoxy-6-methoxy-3-phenyl-4-phenylselanyl-2,1λ5-benzoxaphosphinine 1-oxide.

Molecular Properties

Compound Name1-ethoxy-6-methoxy-3-phenyl-4-phenylselanyl-2,1λ5-benzoxaphosphinine 1-oxide
PubChem CID170556112
Molecular FormulaC23H21O4PSe
Molecular Weight471.35 g/mol
Exact Mass472.03
IUPAC Name1-ethoxy-6-methoxy-3-phenyl-4-phenylselanyl-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCOP1(=O)OC(c2ccccc2)=C([Se]c2ccccc2)c2cc(OC)ccc21
InChIInChI=1S/C23H21O4PSe/c1-3-26-28(24)21-15-14-18(25-2)16-20(21)23(29-19-12-8-5-9-13-19)22(27-28)17-10-6-4-7-11-17/h4-16H,3H2,1-2H3
InChIKeyVGQRAAPBOFOEKW-UHFFFAOYSA-N
XLogP4.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-6-fluoro-3-methyl-4-phenyl-2,1λ5-benzoxaphosphinine 1-oxide
CID 118536975
1-ethoxy-7,8-dimethyl-3,4-diphenyl-2,1λ5-benzoxaphosphinine 1-oxide
CID 72701570
3,8-dimethoxy-5,10-diphenylindeno[2,1-a]indene
CID 101491428
2-(4-methoxyphenyl)-4,5-diphenyl-2-sulfanylidene-1,3,2lambda5-oxathiaphosphole
CID 12943895
[4-(5-methoxy-2-phenylphenyl)phenyl]methanethiol
CID 91537786
2-ethoxy-5-(2-methylphenyl)selanyl-6-phenyl-3,4-dihydro-1,2λ5-oxaphosphinine 2-oxide
CID 175961690
N-diethoxyphosphoryl-5-methoxy-2-phenylaniline
CID 86305310
anisole;ethane;2-methoxynaphthalene;propane
CID 158674412
4-methoxy-2-phenyl-1-propan-2-ylbenzene
CID 118344819
4-ethoxy-1-iodo-2-phenylbenzene
CID 156900261
ethoxy-(4-methoxy-2-phenylphenoxy)carbonylphosphinic acid
CID 150107385
methyl (E)-3-[2-ethoxy-4-(4-methoxyphenyl)-5,7-dimethyl-2-oxo-1,2λ5-benzoxaphosphinin-3-yl]prop-2-enoate
CID 142733799

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-6-methoxy-3-phenyl-4-phenylselanyl-2,1λ5-benzoxaphosphinine 1-oxide?
The IUPAC name of 1-ethoxy-6-methoxy-3-phenyl-4-phenylselanyl-2,1λ5-benzoxaphosphinine 1-oxide (CID 170556112) is 1-ethoxy-6-methoxy-3-phenyl-4-phenylselanyl-2,1λ5-benzoxaphosphinine 1-oxide.
What is the SMILES notation for 1-ethoxy-6-methoxy-3-phenyl-4-phenylselanyl-2,1λ5-benzoxaphosphinine 1-oxide?
The canonical SMILES for 1-ethoxy-6-methoxy-3-phenyl-4-phenylselanyl-2,1λ5-benzoxaphosphinine 1-oxide is CCOP1(=O)OC(c2ccccc2)=C([Se]c2ccccc2)c2cc(OC)ccc21.
What is the InChIKey of 1-ethoxy-6-methoxy-3-phenyl-4-phenylselanyl-2,1λ5-benzoxaphosphinine 1-oxide?
The InChIKey is VGQRAAPBOFOEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21O4PSe/c1-3-26-28(24)21-15-14-18(25-2)16-20(21)23(29-19-12-8-5-9-13-19)22(27-28)17-10-6-4-7-11-17/h4-16H,3H2,1-2H3.
What are the key properties of 1-ethoxy-6-methoxy-3-phenyl-4-phenylselanyl-2,1λ5-benzoxaphosphinine 1-oxide?
1-ethoxy-6-methoxy-3-phenyl-4-phenylselanyl-2,1λ5-benzoxaphosphinine 1-oxide has a molecular weight of 471.35 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-6-methoxy-3-phenyl-4-phenylselanyl-2,1λ5-benzoxaphosphinine 1-oxide is sourced from PubChem (CID 170556112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).