5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole

C27H22IO4P — CID 58839346

IUPAC5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole
SMILESCC1(C)Oc2c(Oc3ccccc3)cc(P(=O)(c3ccccc3)c3ccccc3)c(I)c2O1
InChIInChI=1S/C27H22IO4P/c1-27(2)31-25-22(30-19-12-6-3-7-13-19)18-23(24(28)26(25)32-27)33(29,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3
InChIKeyBVXQMVTUTKWXCJ-UHFFFAOYSA-N
MW568.35 g/mol
LogP6.23
Rot. Bonds5

About 5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole

5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole (PubChem CID 58839346) has the molecular formula C27H22IO4P and a molecular weight of 568.35 g/mol. Its IUPAC name is 5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole.

Molecular Properties

Compound Name5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole
PubChem CID58839346
Molecular FormulaC27H22IO4P
Molecular Weight568.35 g/mol
Exact Mass568.03
IUPAC Name5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole
SMILESCC1(C)Oc2c(Oc3ccccc3)cc(P(=O)(c3ccccc3)c3ccccc3)c(I)c2O1
InChIInChI=1S/C27H22IO4P/c1-27(2)31-25-22(30-19-12-6-3-7-13-19)18-23(24(28)26(25)32-27)33(29,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3
InChIKeyBVXQMVTUTKWXCJ-UHFFFAOYSA-N
XLogP6.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.35
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole?
The IUPAC name of 5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole (CID 58839346) is 5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole.
What is the SMILES notation for 5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole?
The canonical SMILES for 5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole is CC1(C)Oc2c(Oc3ccccc3)cc(P(=O)(c3ccccc3)c3ccccc3)c(I)c2O1.
What is the InChIKey of 5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole?
The InChIKey is BVXQMVTUTKWXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22IO4P/c1-27(2)31-25-22(30-19-12-6-3-7-13-19)18-23(24(28)26(25)32-27)33(29,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3.
What are the key properties of 5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole?
5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole has a molecular weight of 568.35 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole is sourced from PubChem (CID 58839346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).