3,4-bis(4-methoxyphenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide

C28H23O4P — CID 118536940

IUPAC3,4-bis(4-methoxyphenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCOc1ccc(C2=C(c3ccc(OC)cc3)c3ccccc3P(=O)(c3ccccc3)O2)cc1
InChIInChI=1S/C28H23O4P/c1-30-22-16-12-20(13-17-22)27-25-10-6-7-11-26(25)33(29,24-8-4-3-5-9-24)32-28(27)21-14-18-23(31-2)19-15-21/h3-19H,1-2H3
InChIKeyKOSGBMSUUREIQE-UHFFFAOYSA-N
MW454.46 g/mol
LogP5.88
Rot. Bonds5

About 3,4-bis(4-methoxyphenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide

3,4-bis(4-methoxyphenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide (PubChem CID 118536940) has the molecular formula C28H23O4P and a molecular weight of 454.46 g/mol. Its IUPAC name is 3,4-bis(4-methoxyphenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide.

Molecular Properties

Compound Name3,4-bis(4-methoxyphenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide
PubChem CID118536940
Molecular FormulaC28H23O4P
Molecular Weight454.46 g/mol
Exact Mass454.13
IUPAC Name3,4-bis(4-methoxyphenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCOc1ccc(C2=C(c3ccc(OC)cc3)c3ccccc3P(=O)(c3ccccc3)O2)cc1
InChIInChI=1S/C28H23O4P/c1-30-22-16-12-20(13-17-22)27-25-10-6-7-11-26(25)33(29,24-8-4-3-5-9-24)32-28(27)21-14-18-23(31-2)19-15-21/h3-19H,1-2H3
InChIKeyKOSGBMSUUREIQE-UHFFFAOYSA-N
XLogP5.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.46
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3,4-bis(4-methoxyphenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide?
The IUPAC name of 3,4-bis(4-methoxyphenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide (CID 118536940) is 3,4-bis(4-methoxyphenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide.
What is the SMILES notation for 3,4-bis(4-methoxyphenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide?
The canonical SMILES for 3,4-bis(4-methoxyphenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide is COc1ccc(C2=C(c3ccc(OC)cc3)c3ccccc3P(=O)(c3ccccc3)O2)cc1.
What is the InChIKey of 3,4-bis(4-methoxyphenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide?
The InChIKey is KOSGBMSUUREIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23O4P/c1-30-22-16-12-20(13-17-22)27-25-10-6-7-11-26(25)33(29,24-8-4-3-5-9-24)32-28(27)21-14-18-23(31-2)19-15-21/h3-19H,1-2H3.
What are the key properties of 3,4-bis(4-methoxyphenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide?
3,4-bis(4-methoxyphenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide has a molecular weight of 454.46 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-methoxyphenyl)-1-phenyl-2,1λ5-benzoxaphosphinine 1-oxide is sourced from PubChem (CID 118536940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).