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

C21H17BrN2O4 — CID 666230

IUPAC5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(COc3ccc4ccccc4c3Br)n2)cc1OC
InChIInChI=1S/C21H17BrN2O4/c1-25-16-9-8-14(11-18(16)26-2)21-23-19(28-24-21)12-27-17-10-7-13-5-3-4-6-15(13)20(17)22/h3-11H,12H2,1-2H3
InChIKeyZVCUZQFIYYBURH-UHFFFAOYSA-N
MW441.28 g/mol
LogP5.25
Rot. Bonds6

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

5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 666230) has the molecular formula C21H17BrN2O4 and a molecular weight of 441.28 g/mol. Its IUPAC name is 5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID666230
Molecular FormulaC21H17BrN2O4
Molecular Weight441.28 g/mol
Exact Mass440.04
IUPAC Name5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(COc3ccc4ccccc4c3Br)n2)cc1OC
InChIInChI=1S/C21H17BrN2O4/c1-25-16-9-8-14(11-18(16)26-2)21-23-19(28-24-21)12-27-17-10-7-13-5-3-4-6-15(13)20(17)22/h3-11H,12H2,1-2H3
InChIKeyZVCUZQFIYYBURH-UHFFFAOYSA-N
XLogP5.25
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.28
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (CID 666230) is 5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(COc3ccc4ccccc4c3Br)n2)cc1OC.
What is the InChIKey of 5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is ZVCUZQFIYYBURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O4/c1-25-16-9-8-14(11-18(16)26-2)21-23-19(28-24-21)12-27-17-10-7-13-5-3-4-6-15(13)20(17)22/h3-11H,12H2,1-2H3.
What are the key properties of 5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 441.28 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 666230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).