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

C24H30N3O4P — CID 118078778

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

3-[[4-[5-[(Z)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid (PubChem CID 118078778) has the molecular formula C24H30N3O4P and a molecular weight of 455.50 g/mol. Its IUPAC name is 3-[[4-[5-[(Z)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

• Compound Name: 3-[[4-[5-[(Z)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid
• PubChem CID: 118078778
• Molecular Formula: C24H30N3O4P
• Molecular Weight: 455.50 g/mol
• Exact Mass: 455.20
• IUPAC Name: 3-[[4-[5-[(Z)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid
• SMILES: CCCC/C(=C/c1nnc(-c2ccc(CNCCCP(=O)(O)O)cc2)o1)c1ccccc1
• InChI: InChI=1S/C24H30N3O4P/c1-2-3-8-22(20-9-5-4-6-10-20)17-23-26-27-24(31-23)21-13-11-19(12-14-21)18-25-15-7-16-32(28,29)30/h4-6,9-14,17,25H,2-3,7-8,15-16,18H2,1H3,(H2,28,29,30)/b22-17-
• InChIKey: YTCRLLJNRFGTCF-XLNRJJMWSA-N
• XLogP: 5.12
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.50
LogP ≤ 5	5.12
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-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid?

The IUPAC name of 3-[[4-[5-[(Z)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid (CID 118078778) is 3-[[4-[5-[(Z)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid.

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

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

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

The InChIKey is YTCRLLJNRFGTCF-XLNRJJMWSA-N. The full InChI is InChI=1S/C24H30N3O4P/c1-2-3-8-22(20-9-5-4-6-10-20)17-23-26-27-24(31-23)21-13-11-19(12-14-21)18-25-15-7-16-32(28,29)30/h4-6,9-14,17,25H,2-3,7-8,15-16,18H2,1H3,(H2,28,29,30)/b22-17-.

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

3-[[4-[5-[(Z)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 455.50 g/mol, XLogP of 5.12, 12 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-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 118078778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).