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

C21H17N3O3 — CID 118730589

IUPAC2-methoxy-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1cc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)ccc1N
InChIInChI=1S/C21H17N3O3/c1-25-19-13-15(9-12-18(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
InChIKeyBLRYAIFITFJJFG-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.79
Rot. Bonds5

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

2-methoxy-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 118730589) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-methoxy-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-methoxy-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID118730589
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name2-methoxy-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1cc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)ccc1N
InChIInChI=1S/C21H17N3O3/c1-25-19-13-15(9-12-18(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
InChIKeyBLRYAIFITFJJFG-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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Related Compounds

2-(2-methoxyphenyl)-N-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 3236979
N-{4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl}-2-(2-methoxyphenyl)acetamide
CID 2202984
N-{4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl}-2-(4-methoxyphenyl)acetamide
CID 3236909
N-(3-methoxyphenyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 665676
4-[4-[3-(3-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzamide
CID 1864443
N-{4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl}-3-(4-methoxyphenyl)propanamide
CID 2202529
4-[3-(3,4,5-Trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 23008175
3-[(3,4-Dimethoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 870347
2-(4-methoxyphenyl)-N-{4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl}acetamide
CID 3238986
N-(2-ethoxyphenyl)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 665644
N-(2-ethoxyphenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 665731
4-[4-[3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzamide
CID 1971769

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-methoxy-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 118730589) is 2-methoxy-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-methoxy-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-methoxy-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline is COc1cc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)ccc1N.
What is the InChIKey of 2-methoxy-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is BLRYAIFITFJJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-25-19-13-15(9-12-18(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-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline?
2-methoxy-4-[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-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 118730589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).