5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole

C23H23N3O2 — CID 4916272

IUPAC5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(C(C)C)c(OCc2nc(-c3ccc(-n4cccc4)cc3)no2)c1
InChIInChI=1S/C23H23N3O2/c1-16(2)20-11-6-17(3)14-21(20)27-15-22-24-23(25-28-22)18-7-9-19(10-8-18)26-12-4-5-13-26/h4-14,16H,15H2,1-3H3
InChIKeyLHLKZQGBXSROSR-UHFFFAOYSA-N
MW373.46 g/mol
LogP5.54
Rot. Bonds6

About 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole

5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole (PubChem CID 4916272) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
PubChem CID4916272
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(C(C)C)c(OCc2nc(-c3ccc(-n4cccc4)cc3)no2)c1
InChIInChI=1S/C23H23N3O2/c1-16(2)20-11-6-17(3)14-21(20)27-15-22-24-23(25-28-22)18-7-9-19(10-8-18)26-12-4-5-13-26/h4-14,16H,15H2,1-3H3
InChIKeyLHLKZQGBXSROSR-UHFFFAOYSA-N
XLogP5.54
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.46
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}

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Related Compounds

5-(naphthalen-1-yloxymethyl)-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
CID 5302827
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 39796930
5-[(3,4-dimethoxyphenyl)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
CID 4613970
N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-4-pyrrol-1-ylbenzohydrazide
CID 24517670
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 30029327
5-[(2,3-dimethylphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 750800
(1R)-1-[4-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanamine
CID 63650708
5-[(2,5-difluorophenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 86890089
5-[(2-bromo-4-methylphenoxy)methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 987928
5-[(3-methoxyphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 3159105
5-(4-ethoxyphenyl)-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
CID 4916212
5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 17380532

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole (CID 4916272) is 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole is Cc1ccc(C(C)C)c(OCc2nc(-c3ccc(-n4cccc4)cc3)no2)c1.
What is the InChIKey of 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The InChIKey is LHLKZQGBXSROSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-16(2)20-11-6-17(3)14-21(20)27-15-22-24-23(25-28-22)18-7-9-19(10-8-18)26-12-4-5-13-26/h4-14,16H,15H2,1-3H3.
What are the key properties of 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole has a molecular weight of 373.46 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 4916272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).