3-(3,5-dimethyl-1-benzofuran-2-yl)-5-(4-ethoxyphenyl)-1,2,4-oxadiazole

C20H18N2O3 — CID 53011718

IUPAC3-(3,5-dimethyl-1-benzofuran-2-yl)-5-(4-ethoxyphenyl)-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2nc(-c3oc4ccc(C)cc4c3C)no2)cc1
InChIInChI=1S/C20H18N2O3/c1-4-23-15-8-6-14(7-9-15)20-21-19(22-25-20)18-13(3)16-11-12(2)5-10-17(16)24-18/h5-11H,4H2,1-3H3
InChIKeyWDRMINZSQWUNEW-UHFFFAOYSA-N
MW334.38 g/mol
LogP5.17
Rot. Bonds4

About 3-(3,5-dimethyl-1-benzofuran-2-yl)-5-(4-ethoxyphenyl)-1,2,4-oxadiazole

3-(3,5-dimethyl-1-benzofuran-2-yl)-5-(4-ethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 53011718) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-benzofuran-2-yl)-5-(4-ethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,5-dimethyl-1-benzofuran-2-yl)-5-(4-ethoxyphenyl)-1,2,4-oxadiazole
PubChem CID53011718
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name3-(3,5-dimethyl-1-benzofuran-2-yl)-5-(4-ethoxyphenyl)-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2nc(-c3oc4ccc(C)cc4c3C)no2)cc1
InChIInChI=1S/C20H18N2O3/c1-4-23-15-8-6-14(7-9-15)20-21-19(22-25-20)18-13(3)16-11-12(2)5-10-17(16)24-18/h5-11H,4H2,1-3H3
InChIKeyWDRMINZSQWUNEW-UHFFFAOYSA-N
XLogP5.17
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.38
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-ethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 867105
2-[4-(4-ethoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole
CID 102448915
3-(4-ethoxyphenyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4-oxadiazole
CID 75527903
5-(furan-2-yl)-3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole
CID 53126271
5-(3,5-difluorophenyl)-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
CID 42851412
N,N-diethyl-3-methyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfonamide
CID 53082397
5-(4-chloro-2-methoxyphenyl)-3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole
CID 53126303
5-(4-ethoxyphenyl)-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
CID 4916212
3-(2-ethoxy-6-methoxyquinolin-3-yl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 3549923
[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] propanoate
CID 2993467
2-[[3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methylamino]ethanol
CID 163612842
(4R)-4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 99742247

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1-benzofuran-2-yl)-5-(4-ethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3,5-dimethyl-1-benzofuran-2-yl)-5-(4-ethoxyphenyl)-1,2,4-oxadiazole (CID 53011718) is 3-(3,5-dimethyl-1-benzofuran-2-yl)-5-(4-ethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,5-dimethyl-1-benzofuran-2-yl)-5-(4-ethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,5-dimethyl-1-benzofuran-2-yl)-5-(4-ethoxyphenyl)-1,2,4-oxadiazole is CCOc1ccc(-c2nc(-c3oc4ccc(C)cc4c3C)no2)cc1.
What is the InChIKey of 3-(3,5-dimethyl-1-benzofuran-2-yl)-5-(4-ethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is WDRMINZSQWUNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-4-23-15-8-6-14(7-9-15)20-21-19(22-25-20)18-13(3)16-11-12(2)5-10-17(16)24-18/h5-11H,4H2,1-3H3.
What are the key properties of 3-(3,5-dimethyl-1-benzofuran-2-yl)-5-(4-ethoxyphenyl)-1,2,4-oxadiazole?
3-(3,5-dimethyl-1-benzofuran-2-yl)-5-(4-ethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 334.38 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1-benzofuran-2-yl)-5-(4-ethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53011718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).