methyl 3-[[4-[5-[[(2-oxo-8-phenyloctanoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenoxy]methyl]benzoate

C32H33N3O6 — CID 56947480

About methyl 3-[[4-[5-[[(2-oxo-8-phenyloctanoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenoxy]methyl]benzoate

methyl 3-[[4-[5-[[(2-oxo-8-phenyloctanoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenoxy]methyl]benzoate (PubChem CID 56947480) has the molecular formula C32H33N3O6 and a molecular weight of 555.63 g/mol. Its IUPAC name is methyl 3-[[4-[5-[[(2-oxo-8-phenyloctanoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenoxy]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[4-[5-[[(2-oxo-8-phenyloctanoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenoxy]methyl]benzoate
• PubChem CID: 56947480
• Molecular Formula: C32H33N3O6
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.24
• IUPAC Name: methyl 3-[[4-[5-[[(2-oxo-8-phenyloctanoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenoxy]methyl]benzoate
• SMILES: COC(=O)c1cccc(COc2ccc(-c3nnc(CNC(=O)C(=O)CCCCCCc4ccccc4)o3)cc2)c1
• InChI: InChI=1S/C32H33N3O6/c1-39-32(38)26-14-9-13-24(20-26)22-40-27-18-16-25(17-19-27)31-35-34-29(41-31)21-33-30(37)28(36)15-8-3-2-5-10-23-11-6-4-7-12-23/h4,6-7,9,11-14,16-20H,2-3,5,8,10,15,21-22H2,1H3,(H,33,37)
• InChIKey: QWYRZBKEAHIBGX-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 120.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[5-[[(2-oxo-8-phenyloctanoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenoxy]methyl]benzoate?

The IUPAC name of methyl 3-[[4-[5-[[(2-oxo-8-phenyloctanoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenoxy]methyl]benzoate (CID 56947480) is methyl 3-[[4-[5-[[(2-oxo-8-phenyloctanoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenoxy]methyl]benzoate.

What is the SMILES notation for methyl 3-[[4-[5-[[(2-oxo-8-phenyloctanoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenoxy]methyl]benzoate?

The canonical SMILES for methyl 3-[[4-[5-[[(2-oxo-8-phenyloctanoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenoxy]methyl]benzoate is COC(=O)c1cccc(COc2ccc(-c3nnc(CNC(=O)C(=O)CCCCCCc4ccccc4)o3)cc2)c1.

What is the InChIKey of methyl 3-[[4-[5-[[(2-oxo-8-phenyloctanoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenoxy]methyl]benzoate?

The InChIKey is QWYRZBKEAHIBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O6/c1-39-32(38)26-14-9-13-24(20-26)22-40-27-18-16-25(17-19-27)31-35-34-29(41-31)21-33-30(37)28(36)15-8-3-2-5-10-23-11-6-4-7-12-23/h4,6-7,9,11-14,16-20H,2-3,5,8,10,15,21-22H2,1H3,(H,33,37).

What are the key properties of methyl 3-[[4-[5-[[(2-oxo-8-phenyloctanoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenoxy]methyl]benzoate?

methyl 3-[[4-[5-[[(2-oxo-8-phenyloctanoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenoxy]methyl]benzoate has a molecular weight of 555.63 g/mol, XLogP of 5.48, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-[5-[[(2-oxo-8-phenyloctanoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenoxy]methyl]benzoate is sourced from PubChem (CID 56947480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).