5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

C20H15BrN2O2 — CID 17380532

IUPAC5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(COc3ccc4ccccc4c3Br)n2)cc1
InChIInChI=1S/C20H15BrN2O2/c1-13-6-8-15(9-7-13)20-22-18(25-23-20)12-24-17-11-10-14-4-2-3-5-16(14)19(17)21/h2-11H,12H2,1H3
InChIKeyHTABEILPWJBCTJ-UHFFFAOYSA-N
MW395.26 g/mol
LogP5.54
Rot. Bonds4

About 5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 17380532) has the molecular formula C20H15BrN2O2 and a molecular weight of 395.26 g/mol. Its IUPAC name is 5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID17380532
Molecular FormulaC20H15BrN2O2
Molecular Weight395.26 g/mol
Exact Mass394.03
IUPAC Name5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(COc3ccc4ccccc4c3Br)n2)cc1
InChIInChI=1S/C20H15BrN2O2/c1-13-6-8-15(9-7-13)20-22-18(25-23-20)12-24-17-11-10-14-4-2-3-5-16(14)19(17)21/h2-11H,12H2,1H3
InChIKeyHTABEILPWJBCTJ-UHFFFAOYSA-N
XLogP5.54
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.26
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 30029327
5-(naphthalen-1-yloxymethyl)-3-phenyl-1,2,4-oxadiazole
CID 873913
5-[(2-bromo-4-methylphenoxy)methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 987928
5-[(2,3-dimethylphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 750800
3-(4-methylphenyl)-5-(quinolin-8-yloxymethyl)-1,2,4-oxadiazole;hydrate
CID 139086057
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzamide
CID 20896118
3-[(1-bromonaphthalen-2-yl)oxymethyl]-5-propyl-1,2,4-oxadiazole
CID 61495193
5-[(4-bromo-3,5-dimethylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
CID 3549434
2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 63746874
5-[(2,5-difluorophenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 86890089
5-(naphthalen-1-yloxymethyl)-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
CID 5302827
5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(4-bromophenyl)-1,2,4-oxadiazole
CID 4038085

Frequently Asked Questions

What is the IUPAC name of 5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 17380532) is 5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(COc3ccc4ccccc4c3Br)n2)cc1.
What is the InChIKey of 5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is HTABEILPWJBCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O2/c1-13-6-8-15(9-7-13)20-22-18(25-23-20)12-24-17-11-10-14-4-2-3-5-16(14)19(17)21/h2-11H,12H2,1H3.
What are the key properties of 5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 395.26 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 17380532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).