5-bis(4-methylphenyl)phosphoryl-4-iodo-2,2-dimethyl-1,3-benzodioxole

C23H22IO3P — CID 141060534

IUPAC5-bis(4-methylphenyl)phosphoryl-4-iodo-2,2-dimethyl-1,3-benzodioxole
SMILESCc1ccc(P(=O)(c2ccc(C)cc2)c2ccc3c(c2I)OC(C)(C)O3)cc1
InChIInChI=1S/C23H22IO3P/c1-15-5-9-17(10-6-15)28(25,18-11-7-16(2)8-12-18)20-14-13-19-22(21(20)24)27-23(3,4)26-19/h5-14H,1-4H3
InChIKeyBZKJVYQIHHHZFU-UHFFFAOYSA-N
MW504.30 g/mol
LogP5.05
Rot. Bonds3

About 5-bis(4-methylphenyl)phosphoryl-4-iodo-2,2-dimethyl-1,3-benzodioxole

5-bis(4-methylphenyl)phosphoryl-4-iodo-2,2-dimethyl-1,3-benzodioxole (PubChem CID 141060534) has the molecular formula C23H22IO3P and a molecular weight of 504.30 g/mol. Its IUPAC name is 5-bis(4-methylphenyl)phosphoryl-4-iodo-2,2-dimethyl-1,3-benzodioxole.

Molecular Properties

Compound Name5-bis(4-methylphenyl)phosphoryl-4-iodo-2,2-dimethyl-1,3-benzodioxole
PubChem CID141060534
Molecular FormulaC23H22IO3P
Molecular Weight504.30 g/mol
Exact Mass504.04
IUPAC Name5-bis(4-methylphenyl)phosphoryl-4-iodo-2,2-dimethyl-1,3-benzodioxole
SMILESCc1ccc(P(=O)(c2ccc(C)cc2)c2ccc3c(c2I)OC(C)(C)O3)cc1
InChIInChI=1S/C23H22IO3P/c1-15-5-9-17(10-6-15)28(25,18-11-7-16(2)8-12-18)20-14-13-19-22(21(20)24)27-23(3,4)26-19/h5-14H,1-4H3
InChIKeyBZKJVYQIHHHZFU-UHFFFAOYSA-N
XLogP5.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.30
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bis(4-methylphenyl)phosphoryl-4-iodo-2,2-dimethyl-1,3-benzodioxole?
The IUPAC name of 5-bis(4-methylphenyl)phosphoryl-4-iodo-2,2-dimethyl-1,3-benzodioxole (CID 141060534) is 5-bis(4-methylphenyl)phosphoryl-4-iodo-2,2-dimethyl-1,3-benzodioxole.
What is the SMILES notation for 5-bis(4-methylphenyl)phosphoryl-4-iodo-2,2-dimethyl-1,3-benzodioxole?
The canonical SMILES for 5-bis(4-methylphenyl)phosphoryl-4-iodo-2,2-dimethyl-1,3-benzodioxole is Cc1ccc(P(=O)(c2ccc(C)cc2)c2ccc3c(c2I)OC(C)(C)O3)cc1.
What is the InChIKey of 5-bis(4-methylphenyl)phosphoryl-4-iodo-2,2-dimethyl-1,3-benzodioxole?
The InChIKey is BZKJVYQIHHHZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22IO3P/c1-15-5-9-17(10-6-15)28(25,18-11-7-16(2)8-12-18)20-14-13-19-22(21(20)24)27-23(3,4)26-19/h5-14H,1-4H3.
What are the key properties of 5-bis(4-methylphenyl)phosphoryl-4-iodo-2,2-dimethyl-1,3-benzodioxole?
5-bis(4-methylphenyl)phosphoryl-4-iodo-2,2-dimethyl-1,3-benzodioxole has a molecular weight of 504.30 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bis(4-methylphenyl)phosphoryl-4-iodo-2,2-dimethyl-1,3-benzodioxole is sourced from PubChem (CID 141060534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).