5-[(2-bromo-4-ethylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole

C19H19BrN2O4 — CID 1318415

IUPAC5-[(2-bromo-4-ethylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCCc1ccc(OCc2nc(-c3ccc(OC)c(OC)c3)no2)c(Br)c1
InChIInChI=1S/C19H19BrN2O4/c1-4-12-5-7-15(14(20)9-12)25-11-18-21-19(22-26-18)13-6-8-16(23-2)17(10-13)24-3/h5-10H,4,11H2,1-3H3
InChIKeyHZJZJRZIPCSSDA-UHFFFAOYSA-N
MW419.28 g/mol
LogP4.66
Rot. Bonds7

About 5-[(2-bromo-4-ethylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole

5-[(2-bromo-4-ethylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 1318415) has the molecular formula C19H19BrN2O4 and a molecular weight of 419.28 g/mol. Its IUPAC name is 5-[(2-bromo-4-ethylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2-bromo-4-ethylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID1318415
Molecular FormulaC19H19BrN2O4
Molecular Weight419.28 g/mol
Exact Mass418.05
IUPAC Name5-[(2-bromo-4-ethylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCCc1ccc(OCc2nc(-c3ccc(OC)c(OC)c3)no2)c(Br)c1
InChIInChI=1S/C19H19BrN2O4/c1-4-12-5-7-15(14(20)9-12)25-11-18-21-19(22-26-18)13-6-8-16(23-2)17(10-13)24-3/h5-10H,4,11H2,1-3H3
InChIKeyHZJZJRZIPCSSDA-UHFFFAOYSA-N
XLogP4.66
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-ethylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(2-bromo-4-ethylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (CID 1318415) is 5-[(2-bromo-4-ethylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2-bromo-4-ethylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2-bromo-4-ethylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is CCc1ccc(OCc2nc(-c3ccc(OC)c(OC)c3)no2)c(Br)c1.
What is the InChIKey of 5-[(2-bromo-4-ethylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is HZJZJRZIPCSSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4/c1-4-12-5-7-15(14(20)9-12)25-11-18-21-19(22-26-18)13-6-8-16(23-2)17(10-13)24-3/h5-10H,4,11H2,1-3H3.
What are the key properties of 5-[(2-bromo-4-ethylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
5-[(2-bromo-4-ethylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 419.28 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-ethylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 1318415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).