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

C20H21BrN2O4 — CID 1296165

IUPAC5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(COc3ccc(C(C)C)cc3Br)n2)cc1OC
InChIInChI=1S/C20H21BrN2O4/c1-12(2)13-5-7-16(15(21)9-13)26-11-19-22-20(23-27-19)14-6-8-17(24-3)18(10-14)25-4/h5-10,12H,11H2,1-4H3
InChIKeySEJJWIATNOMTFN-UHFFFAOYSA-N
MW433.30 g/mol
LogP5.22
Rot. Bonds7

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

5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 1296165) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is 5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID1296165
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(COc3ccc(C(C)C)cc3Br)n2)cc1OC
InChIInChI=1S/C20H21BrN2O4/c1-12(2)13-5-7-16(15(21)9-13)26-11-19-22-20(23-27-19)14-6-8-17(24-3)18(10-14)25-4/h5-10,12H,11H2,1-4H3
InChIKeySEJJWIATNOMTFN-UHFFFAOYSA-N
XLogP5.22
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.30
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-bromo-4-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole
CID 2040223
1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 106950862
4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106950836
5-[(2-bromo-4-methylphenoxy)methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 987928
3-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 106950877
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46442154
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
3-(3-methoxyphenyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 6461904
N-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 106950694
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromobenzoate
CID 29170471
3-(4-ethoxy-3-methoxyphenyl)-5-[[6-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46329618
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 78817284

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (CID 1296165) is 5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(COc3ccc(C(C)C)cc3Br)n2)cc1OC.
What is the InChIKey of 5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is SEJJWIATNOMTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-12(2)13-5-7-16(15(21)9-13)26-11-19-22-20(23-27-19)14-6-8-17(24-3)18(10-14)25-4/h5-10,12H,11H2,1-4H3.
What are the key properties of 5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 433.30 g/mol, XLogP of 5.22, 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-propan-2-ylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 1296165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).