3-(3-iodo-4-propan-2-yloxyphenyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]-1,2,4-oxadiazole

C22H25IN2O4 — CID 90112899

IUPAC3-(3-iodo-4-propan-2-yloxyphenyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc(OC(C)C)c(I)c3)no2)cc1OCC(C)C
InChIInChI=1S/C22H25IN2O4/c1-13(2)12-27-20-11-16(7-9-19(20)26-5)22-24-21(25-29-22)15-6-8-18(17(23)10-15)28-14(3)4/h6-11,13-14H,12H2,1-5H3
InChIKeyCAYGLYFGVZEVCY-UHFFFAOYSA-N
MW508.36 g/mol
LogP5.84
Rot. Bonds8

About 3-(3-iodo-4-propan-2-yloxyphenyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]-1,2,4-oxadiazole

3-(3-iodo-4-propan-2-yloxyphenyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 90112899) has the molecular formula C22H25IN2O4 and a molecular weight of 508.36 g/mol. Its IUPAC name is 3-(3-iodo-4-propan-2-yloxyphenyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-iodo-4-propan-2-yloxyphenyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]-1,2,4-oxadiazole
PubChem CID90112899
Molecular FormulaC22H25IN2O4
Molecular Weight508.36 g/mol
Exact Mass508.09
IUPAC Name3-(3-iodo-4-propan-2-yloxyphenyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc(OC(C)C)c(I)c3)no2)cc1OCC(C)C
InChIInChI=1S/C22H25IN2O4/c1-13(2)12-27-20-11-16(7-9-19(20)26-5)22-24-21(25-29-22)15-6-8-18(17(23)10-15)28-14(3)4/h6-11,13-14H,12H2,1-5H3
InChIKeyCAYGLYFGVZEVCY-UHFFFAOYSA-N
XLogP5.84
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.36
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-iodo-4-propan-2-yloxyphenyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-iodo-4-propan-2-yloxyphenyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]-1,2,4-oxadiazole (CID 90112899) is 3-(3-iodo-4-propan-2-yloxyphenyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-iodo-4-propan-2-yloxyphenyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-iodo-4-propan-2-yloxyphenyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]-1,2,4-oxadiazole is COc1ccc(-c2nc(-c3ccc(OC(C)C)c(I)c3)no2)cc1OCC(C)C.
What is the InChIKey of 3-(3-iodo-4-propan-2-yloxyphenyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is CAYGLYFGVZEVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25IN2O4/c1-13(2)12-27-20-11-16(7-9-19(20)26-5)22-24-21(25-29-22)15-6-8-18(17(23)10-15)28-14(3)4/h6-11,13-14H,12H2,1-5H3.
What are the key properties of 3-(3-iodo-4-propan-2-yloxyphenyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]-1,2,4-oxadiazole?
3-(3-iodo-4-propan-2-yloxyphenyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 508.36 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodo-4-propan-2-yloxyphenyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 90112899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).