3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole

C18H16BrClN2O2 — CID 67290027

IUPAC3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
SMILESCc1c(Br)cccc1-c1noc(-c2ccc(OC(C)C)c(Cl)c2)n1
InChIInChI=1S/C18H16BrClN2O2/c1-10(2)23-16-8-7-12(9-15(16)20)18-21-17(22-24-18)13-5-4-6-14(19)11(13)3/h4-10H,1-3H3
InChIKeyNBKUTGIPEKVVGO-UHFFFAOYSA-N
MW407.70 g/mol
LogP5.92
Rot. Bonds4

About 3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole

3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole (PubChem CID 67290027) has the molecular formula C18H16BrClN2O2 and a molecular weight of 407.70 g/mol. Its IUPAC name is 3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
PubChem CID67290027
Molecular FormulaC18H16BrClN2O2
Molecular Weight407.70 g/mol
Exact Mass406.01
IUPAC Name3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
SMILESCc1c(Br)cccc1-c1noc(-c2ccc(OC(C)C)c(Cl)c2)n1
InChIInChI=1S/C18H16BrClN2O2/c1-10(2)23-16-8-7-12(9-15(16)20)18-21-17(22-24-18)13-5-4-6-14(19)11(13)3/h4-10H,1-3H3
InChIKeyNBKUTGIPEKVVGO-UHFFFAOYSA-N
XLogP5.92
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.70
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-chloro-4-propan-2-yloxyphenyl)-3-(1H-indol-4-yl)-1,2,4-oxadiazole
CID 141211740
3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 59556739
3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl]propanoic acid
CID 58222449
5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 67290606
5-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyphenyl]pentan-2-one
CID 68635032
tert-butyl 4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindole-2-carboxylate
CID 59536692
ethyl 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]propanoate
CID 59316733
methyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoate
CID 67025312
5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]hexanoic acid
CID 67262076
trans-(1R,2R)-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]cyclopropane-1-carboxylic acid
CID 44548222
methyl 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]pentanoate
CID 67236113
2-[[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]acetic acid
CID 44548575

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole (CID 67290027) is 3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole is Cc1c(Br)cccc1-c1noc(-c2ccc(OC(C)C)c(Cl)c2)n1.
What is the InChIKey of 3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
The InChIKey is NBKUTGIPEKVVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN2O2/c1-10(2)23-16-8-7-12(9-15(16)20)18-21-17(22-24-18)13-5-4-6-14(19)11(13)3/h4-10H,1-3H3.
What are the key properties of 3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole has a molecular weight of 407.70 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 67290027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).