6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-2,1λ5-benzoxaphosphinine 1-oxide

C28H23O4P — CID 118536974

IUPAC6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCOc1ccc(P2(=O)OC(c3ccccc3)=C(c3ccccc3)c3cc(OC)ccc32)cc1
InChIInChI=1S/C28H23O4P/c1-30-22-13-16-24(17-14-22)33(29)26-18-15-23(31-2)19-25(26)27(20-9-5-3-6-10-20)28(32-33)21-11-7-4-8-12-21/h3-19H,1-2H3
InChIKeyNOTZXBXAZNMZGU-UHFFFAOYSA-N
MW454.46 g/mol
LogP5.88
Rot. Bonds5

About 6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-2,1λ5-benzoxaphosphinine 1-oxide

6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-2,1λ5-benzoxaphosphinine 1-oxide (PubChem CID 118536974) has the molecular formula C28H23O4P and a molecular weight of 454.46 g/mol. Its IUPAC name is 6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-2,1λ5-benzoxaphosphinine 1-oxide.

Molecular Properties

Compound Name6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-2,1λ5-benzoxaphosphinine 1-oxide
PubChem CID118536974
Molecular FormulaC28H23O4P
Molecular Weight454.46 g/mol
Exact Mass454.13
IUPAC Name6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCOc1ccc(P2(=O)OC(c3ccccc3)=C(c3ccccc3)c3cc(OC)ccc32)cc1
InChIInChI=1S/C28H23O4P/c1-30-22-13-16-24(17-14-22)33(29)26-18-15-23(31-2)19-25(26)27(20-9-5-3-6-10-20)28(32-33)21-11-7-4-8-12-21/h3-19H,1-2H3
InChIKeyNOTZXBXAZNMZGU-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 6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-2,1λ5-benzoxaphosphinine 1-oxide?
The IUPAC name of 6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-2,1λ5-benzoxaphosphinine 1-oxide (CID 118536974) is 6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-2,1λ5-benzoxaphosphinine 1-oxide.
What is the SMILES notation for 6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-2,1λ5-benzoxaphosphinine 1-oxide?
The canonical SMILES for 6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-2,1λ5-benzoxaphosphinine 1-oxide is COc1ccc(P2(=O)OC(c3ccccc3)=C(c3ccccc3)c3cc(OC)ccc32)cc1.
What is the InChIKey of 6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-2,1λ5-benzoxaphosphinine 1-oxide?
The InChIKey is NOTZXBXAZNMZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23O4P/c1-30-22-13-16-24(17-14-22)33(29)26-18-15-23(31-2)19-25(26)27(20-9-5-3-6-10-20)28(32-33)21-11-7-4-8-12-21/h3-19H,1-2H3.
What are the key properties of 6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-2,1λ5-benzoxaphosphinine 1-oxide?
6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-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 6-methoxy-1-(4-methoxyphenyl)-3,4-diphenyl-2,1λ5-benzoxaphosphinine 1-oxide is sourced from PubChem (CID 118536974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).