7-butoxy-5-diphenylphosphoryl-4-iodo-1,3-benzodioxole

C23H22IO4P — CID 87827639

IUPAC7-butoxy-5-diphenylphosphoryl-4-iodo-1,3-benzodioxole
SMILESCCCCOc1cc(P(=O)(c2ccccc2)c2ccccc2)c(I)c2c1OCO2
InChIInChI=1S/C23H22IO4P/c1-2-3-14-26-19-15-20(21(24)23-22(19)27-16-28-23)29(25,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,15H,2-3,14,16H2,1H3
InChIKeyNCYLHCHRBWPKOR-UHFFFAOYSA-N
MW520.30 g/mol
LogP4.84
Rot. Bonds7

About 7-butoxy-5-diphenylphosphoryl-4-iodo-1,3-benzodioxole

7-butoxy-5-diphenylphosphoryl-4-iodo-1,3-benzodioxole (PubChem CID 87827639) has the molecular formula C23H22IO4P and a molecular weight of 520.30 g/mol. Its IUPAC name is 7-butoxy-5-diphenylphosphoryl-4-iodo-1,3-benzodioxole.

Molecular Properties

Compound Name7-butoxy-5-diphenylphosphoryl-4-iodo-1,3-benzodioxole
PubChem CID87827639
Molecular FormulaC23H22IO4P
Molecular Weight520.30 g/mol
Exact Mass520.03
IUPAC Name7-butoxy-5-diphenylphosphoryl-4-iodo-1,3-benzodioxole
SMILESCCCCOc1cc(P(=O)(c2ccccc2)c2ccccc2)c(I)c2c1OCO2
InChIInChI=1S/C23H22IO4P/c1-2-3-14-26-19-15-20(21(24)23-22(19)27-16-28-23)29(25,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,15H,2-3,14,16H2,1H3
InChIKeyNCYLHCHRBWPKOR-UHFFFAOYSA-N
XLogP4.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.30
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 7-butoxy-5-diphenylphosphoryl-4-iodo-1,3-benzodioxole?
The IUPAC name of 7-butoxy-5-diphenylphosphoryl-4-iodo-1,3-benzodioxole (CID 87827639) is 7-butoxy-5-diphenylphosphoryl-4-iodo-1,3-benzodioxole.
What is the SMILES notation for 7-butoxy-5-diphenylphosphoryl-4-iodo-1,3-benzodioxole?
The canonical SMILES for 7-butoxy-5-diphenylphosphoryl-4-iodo-1,3-benzodioxole is CCCCOc1cc(P(=O)(c2ccccc2)c2ccccc2)c(I)c2c1OCO2.
What is the InChIKey of 7-butoxy-5-diphenylphosphoryl-4-iodo-1,3-benzodioxole?
The InChIKey is NCYLHCHRBWPKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22IO4P/c1-2-3-14-26-19-15-20(21(24)23-22(19)27-16-28-23)29(25,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,15H,2-3,14,16H2,1H3.
What are the key properties of 7-butoxy-5-diphenylphosphoryl-4-iodo-1,3-benzodioxole?
7-butoxy-5-diphenylphosphoryl-4-iodo-1,3-benzodioxole has a molecular weight of 520.30 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-5-diphenylphosphoryl-4-iodo-1,3-benzodioxole is sourced from PubChem (CID 87827639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).