2-methoxy-5-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline

C21H17N3O3 — CID 118730597

IUPAC2-methoxy-5-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1N
InChIInChI=1S/C21H17N3O3/c1-25-19-12-9-15(13-18(19)22)21-23-20(24-27-21)14-7-10-17(11-8-14)26-16-5-3-2-4-6-16/h2-13H,22H2,1H3
InChIKeyLYXOEWUFQYXGKS-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.79
Rot. Bonds5

About 2-methoxy-5-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline

2-methoxy-5-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 118730597) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-methoxy-5-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-methoxy-5-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID118730597
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name2-methoxy-5-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1N
InChIInChI=1S/C21H17N3O3/c1-25-19-12-9-15(13-18(19)22)21-23-20(24-27-21)14-7-10-17(11-8-14)26-16-5-3-2-4-6-16/h2-13H,22H2,1H3
InChIKeyLYXOEWUFQYXGKS-UHFFFAOYSA-N
XLogP4.79
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-methoxy-5-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 118730597) is 2-methoxy-5-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-methoxy-5-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-methoxy-5-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline is COc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1N.
What is the InChIKey of 2-methoxy-5-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is LYXOEWUFQYXGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-25-19-12-9-15(13-18(19)22)21-23-20(24-27-21)14-7-10-17(11-8-14)26-16-5-3-2-4-6-16/h2-13H,22H2,1H3.
What are the key properties of 2-methoxy-5-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline?
2-methoxy-5-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 359.39 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 118730597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).