2-[[2-(4-chlorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

C28H20ClFN4O5 — CID 58032247

About 2-[[2-(4-chlorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

2-[[2-(4-chlorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 58032247) has the molecular formula C28H20ClFN4O5 and a molecular weight of 546.94 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(4-chlorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• PubChem CID: 58032247
• Molecular Formula: C28H20ClFN4O5
• Molecular Weight: 546.94 g/mol
• Exact Mass: 546.11
• IUPAC Name: 2-[[2-(4-chlorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• SMILES: Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4coc(-c5ccc(Cl)cc5)n4)C(=O)O)cc3F)no2)cc1
• InChI: InChI=1S/C28H20ClFN4O5/c1-15-2-5-18(6-3-15)27-33-24(34-39-27)20-11-4-16(12-21(20)30)13-22(28(36)37)31-25(35)23-14-38-26(32-23)17-7-9-19(29)10-8-17/h2-12,14,22H,13H2,1H3,(H,31,35)(H,36,37)
• InChIKey: SKKJAKFLKOOEAJ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 131.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.94
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 58032247) is 2-[[2-(4-chlorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-[[2-(4-chlorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The canonical SMILES for 2-[[2-(4-chlorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4coc(-c5ccc(Cl)cc5)n4)C(=O)O)cc3F)no2)cc1.

What is the InChIKey of 2-[[2-(4-chlorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The InChIKey is SKKJAKFLKOOEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClFN4O5/c1-15-2-5-18(6-3-15)27-33-24(34-39-27)20-11-4-16(12-21(20)30)13-22(28(36)37)31-25(35)23-14-38-26(32-23)17-7-9-19(29)10-8-17/h2-12,14,22H,13H2,1H3,(H,31,35)(H,36,37).

What are the key properties of 2-[[2-(4-chlorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

2-[[2-(4-chlorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 546.94 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-chlorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 58032247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).