3-[4-[5-[4-[3-(methylamino)phenoxy]phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]aniline

C27H22N4O3 — CID 123635103

About 3-[4-[5-[4-[3-(methylamino)phenoxy]phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]aniline

3-[4-[5-[4-[3-(methylamino)phenoxy]phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]aniline (PubChem CID 123635103) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-[4-[5-[4-[3-(methylamino)phenoxy]phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]aniline.

Molecular Properties

• Compound Name: 3-[4-[5-[4-[3-(methylamino)phenoxy]phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]aniline
• PubChem CID: 123635103
• Molecular Formula: C27H22N4O3
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.17
• IUPAC Name: 3-[4-[5-[4-[3-(methylamino)phenoxy]phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]aniline
• SMILES: CNc1cccc(Oc2ccc(-c3nnc(-c4ccc(Oc5cccc(N)c5)cc4)o3)cc2)c1
• InChI: InChI=1S/C27H22N4O3/c1-29-21-5-3-7-25(17-21)33-23-14-10-19(11-15-23)27-31-30-26(34-27)18-8-12-22(13-9-18)32-24-6-2-4-20(28)16-24/h2-17,29H,28H2,1H3
• InChIKey: AUOXYRDBVQKFDC-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 95.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.50
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[4-[3-(methylamino)phenoxy]phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]aniline?

The IUPAC name of 3-[4-[5-[4-[3-(methylamino)phenoxy]phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]aniline (CID 123635103) is 3-[4-[5-[4-[3-(methylamino)phenoxy]phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]aniline.

What is the SMILES notation for 3-[4-[5-[4-[3-(methylamino)phenoxy]phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]aniline?

The canonical SMILES for 3-[4-[5-[4-[3-(methylamino)phenoxy]phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]aniline is CNc1cccc(Oc2ccc(-c3nnc(-c4ccc(Oc5cccc(N)c5)cc4)o3)cc2)c1.

What is the InChIKey of 3-[4-[5-[4-[3-(methylamino)phenoxy]phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]aniline?

The InChIKey is AUOXYRDBVQKFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c1-29-21-5-3-7-25(17-21)33-23-14-10-19(11-15-23)27-31-30-26(34-27)18-8-12-22(13-9-18)32-24-6-2-4-20(28)16-24/h2-17,29H,28H2,1H3.

What are the key properties of 3-[4-[5-[4-[3-(methylamino)phenoxy]phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]aniline?

3-[4-[5-[4-[3-(methylamino)phenoxy]phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]aniline has a molecular weight of 450.50 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[4-[3-(methylamino)phenoxy]phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]aniline is sourced from PubChem (CID 123635103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).