5-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenylethoxy)phenyl]-1,2,4-oxadiazole

C25H24N2O5 — CID 46044246

IUPAC5-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenylethoxy)phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc(OC(C)c4ccccc4)c(OC)c3)no2)cc1OC
InChIInChI=1S/C25H24N2O5/c1-16(17-8-6-5-7-9-17)31-21-13-10-18(14-23(21)30-4)24-26-25(32-27-24)19-11-12-20(28-2)22(15-19)29-3/h5-16H,1-4H3
InChIKeyOIPLYJUDNYTFLR-UHFFFAOYSA-N
MW432.48 g/mol
LogP5.57
Rot. Bonds8

About 5-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenylethoxy)phenyl]-1,2,4-oxadiazole

5-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenylethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 46044246) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenylethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenylethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID46044246
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name5-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenylethoxy)phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc(OC(C)c4ccccc4)c(OC)c3)no2)cc1OC
InChIInChI=1S/C25H24N2O5/c1-16(17-8-6-5-7-9-17)31-21-13-10-18(14-23(21)30-4)24-26-25(32-27-24)19-11-12-20(28-2)22(15-19)29-3/h5-16H,1-4H3
InChIKeyOIPLYJUDNYTFLR-UHFFFAOYSA-N
XLogP5.57
TPSA75.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenylethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenylethoxy)phenyl]-1,2,4-oxadiazole (CID 46044246) is 5-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenylethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenylethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenylethoxy)phenyl]-1,2,4-oxadiazole is COc1ccc(-c2nc(-c3ccc(OC(C)c4ccccc4)c(OC)c3)no2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenylethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is OIPLYJUDNYTFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-16(17-8-6-5-7-9-17)31-21-13-10-18(14-23(21)30-4)24-26-25(32-27-24)19-11-12-20(28-2)22(15-19)29-3/h5-16H,1-4H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenylethoxy)phenyl]-1,2,4-oxadiazole?
5-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenylethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 432.48 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-(1-phenylethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46044246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).