2-[4-(4-butyliodanuidylphenyl)phenyl]-5-phenyl-1,3,4-oxadiazole

C24H22IN2O- — CID 143808738

IUPAC2-[4-(4-butyliodanuidylphenyl)phenyl]-5-phenyl-1,3,4-oxadiazole
SMILESCCCC[I-]c1ccc(-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C24H22IN2O/c1-2-3-17-25-22-15-13-19(14-16-22)18-9-11-21(12-10-18)24-27-26-23(28-24)20-7-5-4-6-8-20/h4-16H,2-3,17H2,1H3/q-1
InChIKeyASKYDSNVINAIID-UHFFFAOYSA-N
MW481.36 g/mol
LogP3.13
Rot. Bonds7

About 2-[4-(4-butyliodanuidylphenyl)phenyl]-5-phenyl-1,3,4-oxadiazole

2-[4-(4-butyliodanuidylphenyl)phenyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 143808738) has the molecular formula C24H22IN2O- and a molecular weight of 481.36 g/mol. Its IUPAC name is 2-[4-(4-butyliodanuidylphenyl)phenyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(4-butyliodanuidylphenyl)phenyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID143808738
Molecular FormulaC24H22IN2O-
Molecular Weight481.36 g/mol
Exact Mass481.08
IUPAC Name2-[4-(4-butyliodanuidylphenyl)phenyl]-5-phenyl-1,3,4-oxadiazole
SMILESCCCC[I-]c1ccc(-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C24H22IN2O/c1-2-3-17-25-22-15-13-19(14-16-22)18-9-11-21(12-10-18)24-27-26-23(28-24)20-7-5-4-6-8-20/h4-16H,2-3,17H2,1H3/q-1
InChIKeyASKYDSNVINAIID-UHFFFAOYSA-N
XLogP3.13
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butyliodanuidylphenyl)phenyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(4-butyliodanuidylphenyl)phenyl]-5-phenyl-1,3,4-oxadiazole (CID 143808738) is 2-[4-(4-butyliodanuidylphenyl)phenyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(4-butyliodanuidylphenyl)phenyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(4-butyliodanuidylphenyl)phenyl]-5-phenyl-1,3,4-oxadiazole is CCCC[I-]c1ccc(-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1.
What is the InChIKey of 2-[4-(4-butyliodanuidylphenyl)phenyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is ASKYDSNVINAIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22IN2O/c1-2-3-17-25-22-15-13-19(14-16-22)18-9-11-21(12-10-18)24-27-26-23(28-24)20-7-5-4-6-8-20/h4-16H,2-3,17H2,1H3/q-1.
What are the key properties of 2-[4-(4-butyliodanuidylphenyl)phenyl]-5-phenyl-1,3,4-oxadiazole?
2-[4-(4-butyliodanuidylphenyl)phenyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 481.36 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butyliodanuidylphenyl)phenyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 143808738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).