5-(naphthalen-1-yloxymethyl)-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole

C23H17N3O2 — CID 5302827

IUPAC5-(naphthalen-1-yloxymethyl)-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
SMILESc1ccc2c(OCc3nc(-c4ccc(-n5cccc5)cc4)no3)cccc2c1
InChIInChI=1S/C23H17N3O2/c1-2-8-20-17(6-1)7-5-9-21(20)27-16-22-24-23(25-28-22)18-10-12-19(13-11-18)26-14-3-4-15-26/h1-15H,16H2
InChIKeyFQAQWPGCDKUJEA-UHFFFAOYSA-N
MW367.41 g/mol
LogP5.26
Rot. Bonds5

About 5-(naphthalen-1-yloxymethyl)-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole

5-(naphthalen-1-yloxymethyl)-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole (PubChem CID 5302827) has the molecular formula C23H17N3O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 5-(naphthalen-1-yloxymethyl)-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(naphthalen-1-yloxymethyl)-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
PubChem CID5302827
Molecular FormulaC23H17N3O2
Molecular Weight367.41 g/mol
Exact Mass367.13
IUPAC Name5-(naphthalen-1-yloxymethyl)-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
SMILESc1ccc2c(OCc3nc(-c4ccc(-n5cccc5)cc4)no3)cccc2c1
InChIInChI=1S/C23H17N3O2/c1-2-8-20-17(6-1)7-5-9-21(20)27-16-22-24-23(25-28-22)18-10-12-19(13-11-18)26-14-3-4-15-26/h1-15H,16H2
InChIKeyFQAQWPGCDKUJEA-UHFFFAOYSA-N
XLogP5.26
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.41
LogP ≤ 55.26
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-phenyl-1,2,4-oxadiazole
CID 873913
5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
CID 4916272
3-phenyl-5-[(2-phenylphenoxy)methyl]-1,2,4-oxadiazole
CID 4795932
5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 17380532
5-[(2,3-dichlorophenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
CID 7611454
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
2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 63746874
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 30029346
3-(4-methylphenyl)-5-(quinolin-8-yloxymethyl)-1,2,4-oxadiazole;hydrate
CID 139086057
5-[(3,4-dimethoxyphenyl)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
CID 4613970
3-(4-fluorophenyl)-5-[5-(naphthalen-1-yloxymethyl)furan-2-yl]-1,2,4-oxadiazole
CID 19324674

Frequently Asked Questions

What is the IUPAC name of 5-(naphthalen-1-yloxymethyl)-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(naphthalen-1-yloxymethyl)-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole (CID 5302827) is 5-(naphthalen-1-yloxymethyl)-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(naphthalen-1-yloxymethyl)-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(naphthalen-1-yloxymethyl)-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole is c1ccc2c(OCc3nc(-c4ccc(-n5cccc5)cc4)no3)cccc2c1.
What is the InChIKey of 5-(naphthalen-1-yloxymethyl)-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The InChIKey is FQAQWPGCDKUJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2/c1-2-8-20-17(6-1)7-5-9-21(20)27-16-22-24-23(25-28-22)18-10-12-19(13-11-18)26-14-3-4-15-26/h1-15H,16H2.
What are the key properties of 5-(naphthalen-1-yloxymethyl)-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
5-(naphthalen-1-yloxymethyl)-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole has a molecular weight of 367.41 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(naphthalen-1-yloxymethyl)-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 5302827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).