5-(4-ethoxyphenyl)-3-(3-iodo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole

C19H19IN2O3 — CID 66614989

IUPAC5-(4-ethoxyphenyl)-3-(3-iodo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2nc(-c3ccc(OC(C)C)c(I)c3)no2)cc1
InChIInChI=1S/C19H19IN2O3/c1-4-23-15-8-5-13(6-9-15)19-21-18(22-25-19)14-7-10-17(16(20)11-14)24-12(2)3/h5-12H,4H2,1-3H3
InChIKeyHXJLQCVBQFNUDX-UHFFFAOYSA-N
MW450.28 g/mol
LogP5.19
Rot. Bonds6

About 5-(4-ethoxyphenyl)-3-(3-iodo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole

5-(4-ethoxyphenyl)-3-(3-iodo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole (PubChem CID 66614989) has the molecular formula C19H19IN2O3 and a molecular weight of 450.28 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-3-(3-iodo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-3-(3-iodo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
PubChem CID66614989
Molecular FormulaC19H19IN2O3
Molecular Weight450.28 g/mol
Exact Mass450.04
IUPAC Name5-(4-ethoxyphenyl)-3-(3-iodo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2nc(-c3ccc(OC(C)C)c(I)c3)no2)cc1
InChIInChI=1S/C19H19IN2O3/c1-4-23-15-8-5-13(6-9-15)19-21-18(22-25-19)14-7-10-17(16(20)11-14)24-12(2)3/h5-12H,4H2,1-3H3
InChIKeyHXJLQCVBQFNUDX-UHFFFAOYSA-N
XLogP5.19
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.28
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-iodo-4-propan-2-yloxyphenyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]-1,2,4-oxadiazole
CID 90112899
5-(4-ethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 867105
2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]propane-1,3-diol
CID 59556640
2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]butan-1-ol
CID 143701843
5-(3,5-difluorophenyl)-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
CID 42851412
ethyl (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate
CID 58404479
ethyl 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate
CID 76777846
3-(4-ethoxyphenyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4-oxadiazole
CID 75527903
4-[3-(3-hydroxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 71094219
3-(4-ethoxyphenyl)-5-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole
CID 42585039
5-(4-ethoxyphenyl)-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
CID 4916212
1-[3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
CID 50778295

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-3-(3-iodo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(4-ethoxyphenyl)-3-(3-iodo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole (CID 66614989) is 5-(4-ethoxyphenyl)-3-(3-iodo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-ethoxyphenyl)-3-(3-iodo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-ethoxyphenyl)-3-(3-iodo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole is CCOc1ccc(-c2nc(-c3ccc(OC(C)C)c(I)c3)no2)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-3-(3-iodo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
The InChIKey is HXJLQCVBQFNUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IN2O3/c1-4-23-15-8-5-13(6-9-15)19-21-18(22-25-19)14-7-10-17(16(20)11-14)24-12(2)3/h5-12H,4H2,1-3H3.
What are the key properties of 5-(4-ethoxyphenyl)-3-(3-iodo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
5-(4-ethoxyphenyl)-3-(3-iodo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole has a molecular weight of 450.28 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-3-(3-iodo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 66614989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).