2-(1-adamantyl)-5-[5-[(4-iodophenoxy)methyl]furan-2-yl]-1,3,4-oxadiazole

C23H23IN2O3 — CID 19542155

IUPAC2-(1-adamantyl)-5-[5-[(4-iodophenoxy)methyl]furan-2-yl]-1,3,4-oxadiazole
SMILESIc1ccc(OCc2ccc(-c3nnc(C45CC6CC(CC(C6)C4)C5)o3)o2)cc1
InChIInChI=1S/C23H23IN2O3/c24-17-1-3-18(4-2-17)27-13-19-5-6-20(28-19)21-25-26-22(29-21)23-10-14-7-15(11-23)9-16(8-14)12-23/h1-6,14-16H,7-13H2
InChIKeyYNLUJTOEWMBYPJ-UHFFFAOYSA-N
MW502.35 g/mol
LogP5.98
Rot. Bonds5

About 2-(1-adamantyl)-5-[5-[(4-iodophenoxy)methyl]furan-2-yl]-1,3,4-oxadiazole

2-(1-adamantyl)-5-[5-[(4-iodophenoxy)methyl]furan-2-yl]-1,3,4-oxadiazole (PubChem CID 19542155) has the molecular formula C23H23IN2O3 and a molecular weight of 502.35 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-[5-[(4-iodophenoxy)methyl]furan-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-adamantyl)-5-[5-[(4-iodophenoxy)methyl]furan-2-yl]-1,3,4-oxadiazole
PubChem CID19542155
Molecular FormulaC23H23IN2O3
Molecular Weight502.35 g/mol
Exact Mass502.08
IUPAC Name2-(1-adamantyl)-5-[5-[(4-iodophenoxy)methyl]furan-2-yl]-1,3,4-oxadiazole
SMILESIc1ccc(OCc2ccc(-c3nnc(C45CC6CC(CC(C6)C4)C5)o3)o2)cc1
InChIInChI=1S/C23H23IN2O3/c24-17-1-3-18(4-2-17)27-13-19-5-6-20(28-19)21-25-26-22(29-21)23-10-14-7-15(11-23)9-16(8-14)12-23/h1-6,14-16H,7-13H2
InChIKeyYNLUJTOEWMBYPJ-UHFFFAOYSA-N
XLogP5.98
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.35
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-5-[5-[(4-iodophenoxy)methyl]furan-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1-adamantyl)-5-[5-[(4-iodophenoxy)methyl]furan-2-yl]-1,3,4-oxadiazole (CID 19542155) is 2-(1-adamantyl)-5-[5-[(4-iodophenoxy)methyl]furan-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-adamantyl)-5-[5-[(4-iodophenoxy)methyl]furan-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-adamantyl)-5-[5-[(4-iodophenoxy)methyl]furan-2-yl]-1,3,4-oxadiazole is Ic1ccc(OCc2ccc(-c3nnc(C45CC6CC(CC(C6)C4)C5)o3)o2)cc1.
What is the InChIKey of 2-(1-adamantyl)-5-[5-[(4-iodophenoxy)methyl]furan-2-yl]-1,3,4-oxadiazole?
The InChIKey is YNLUJTOEWMBYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23IN2O3/c24-17-1-3-18(4-2-17)27-13-19-5-6-20(28-19)21-25-26-22(29-21)23-10-14-7-15(11-23)9-16(8-14)12-23/h1-6,14-16H,7-13H2.
What are the key properties of 2-(1-adamantyl)-5-[5-[(4-iodophenoxy)methyl]furan-2-yl]-1,3,4-oxadiazole?
2-(1-adamantyl)-5-[5-[(4-iodophenoxy)methyl]furan-2-yl]-1,3,4-oxadiazole has a molecular weight of 502.35 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5-[5-[(4-iodophenoxy)methyl]furan-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 19542155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).