5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole

C17H16N2O4 — CID 666991

IUPAC5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccccc3OC)no2)cc1OC
InChIInChI=1S/C17H16N2O4/c1-20-13-7-5-4-6-12(13)16-18-17(23-19-16)11-8-9-14(21-2)15(10-11)22-3/h4-10H,1-3H3
InChIKeyIDGKROPBCDYPCE-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.43
Rot. Bonds5

About 5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole

5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 666991) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID666991
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccccc3OC)no2)cc1OC
InChIInChI=1S/C17H16N2O4/c1-20-13-7-5-4-6-12(13)16-18-17(23-19-16)11-8-9-14(21-2)15(10-11)22-3/h4-10H,1-3H3
InChIKeyIDGKROPBCDYPCE-UHFFFAOYSA-N
XLogP3.43
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole (CID 666991) is 5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2nc(-c3ccccc3OC)no2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is IDGKROPBCDYPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-20-13-7-5-4-6-12(13)16-18-17(23-19-16)11-8-9-14(21-2)15(10-11)22-3/h4-10H,1-3H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 312.33 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 666991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).