3-[[4-[5-[(Z)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid

C25H32N3O4P — CID 118078779

About 3-[[4-[5-[(Z)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid

3-[[4-[5-[(Z)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid (PubChem CID 118078779) has the molecular formula C25H32N3O4P and a molecular weight of 469.52 g/mol. Its IUPAC name is 3-[[4-[5-[(Z)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

• Compound Name: 3-[[4-[5-[(Z)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid
• PubChem CID: 118078779
• Molecular Formula: C25H32N3O4P
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.21
• IUPAC Name: 3-[[4-[5-[(Z)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid
• SMILES: CCCCC/C(=C/c1nnc(-c2ccc(CNCCCP(=O)(O)O)cc2)o1)c1ccccc1
• InChI: InChI=1S/C25H32N3O4P/c1-2-3-5-11-23(21-9-6-4-7-10-21)18-24-27-28-25(32-24)22-14-12-20(13-15-22)19-26-16-8-17-33(29,30)31/h4,6-7,9-10,12-15,18,26H,2-3,5,8,11,16-17,19H2,1H3,(H2,29,30,31)/b23-18-
• InChIKey: MVPLSYJCQBUYIO-NKFKGCMQSA-N
• XLogP: 5.51
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[(Z)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid?

The IUPAC name of 3-[[4-[5-[(Z)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid (CID 118078779) is 3-[[4-[5-[(Z)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid.

What is the SMILES notation for 3-[[4-[5-[(Z)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid?

The canonical SMILES for 3-[[4-[5-[(Z)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid is CCCCC/C(=C/c1nnc(-c2ccc(CNCCCP(=O)(O)O)cc2)o1)c1ccccc1.

What is the InChIKey of 3-[[4-[5-[(Z)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid?

The InChIKey is MVPLSYJCQBUYIO-NKFKGCMQSA-N. The full InChI is InChI=1S/C25H32N3O4P/c1-2-3-5-11-23(21-9-6-4-7-10-21)18-24-27-28-25(32-24)22-14-12-20(13-15-22)19-26-16-8-17-33(29,30)31/h4,6-7,9-10,12-15,18,26H,2-3,5,8,11,16-17,19H2,1H3,(H2,29,30,31)/b23-18-.

What are the key properties of 3-[[4-[5-[(Z)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid?

3-[[4-[5-[(Z)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 469.52 g/mol, XLogP of 5.51, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-[(Z)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 118078779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).