methyl 4-[[2-fluoro-4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoate

C28H26FN3O5 — CID 143783905

About methyl 4-[[2-fluoro-4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoate

methyl 4-[[2-fluoro-4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoate (PubChem CID 143783905) has the molecular formula C28H26FN3O5 and a molecular weight of 503.53 g/mol. Its IUPAC name is methyl 4-[[2-fluoro-4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl 4-[[2-fluoro-4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoate
• PubChem CID: 143783905
• Molecular Formula: C28H26FN3O5
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.19
• IUPAC Name: methyl 4-[[2-fluoro-4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoate
• SMILES: COC(=O)CCCNC(=O)c1ccc(-c2noc(-c3ccc(-c4ccccc4C)c(CO)c3)n2)cc1F
• InChI: InChI=1S/C28H26FN3O5/c1-17-6-3-4-7-21(17)22-11-10-19(14-20(22)16-33)28-31-26(32-37-28)18-9-12-23(24(29)15-18)27(35)30-13-5-8-25(34)36-2/h3-4,6-7,9-12,14-15,33H,5,8,13,16H2,1-2H3,(H,30,35)
• InChIKey: KZKROFBTKZAACY-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-fluoro-4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoate?

The IUPAC name of methyl 4-[[2-fluoro-4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoate (CID 143783905) is methyl 4-[[2-fluoro-4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoate.

What is the SMILES notation for methyl 4-[[2-fluoro-4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoate?

The canonical SMILES for methyl 4-[[2-fluoro-4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoate is COC(=O)CCCNC(=O)c1ccc(-c2noc(-c3ccc(-c4ccccc4C)c(CO)c3)n2)cc1F.

What is the InChIKey of methyl 4-[[2-fluoro-4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoate?

The InChIKey is KZKROFBTKZAACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O5/c1-17-6-3-4-7-21(17)22-11-10-19(14-20(22)16-33)28-31-26(32-37-28)18-9-12-23(24(29)15-18)27(35)30-13-5-8-25(34)36-2/h3-4,6-7,9-12,14-15,33H,5,8,13,16H2,1-2H3,(H,30,35).

What are the key properties of methyl 4-[[2-fluoro-4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoate?

methyl 4-[[2-fluoro-4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoate has a molecular weight of 503.53 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-fluoro-4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoate is sourced from PubChem (CID 143783905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).