2-[(4-fluorophenyl)methylamino]-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid

C28H26F2N2O4 — CID 22337545

About 2-[(4-fluorophenyl)methylamino]-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid

2-[(4-fluorophenyl)methylamino]-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 22337545) has the molecular formula C28H26F2N2O4 and a molecular weight of 492.52 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylamino]-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methylamino]-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
• PubChem CID: 22337545
• Molecular Formula: C28H26F2N2O4
• Molecular Weight: 492.52 g/mol
• Exact Mass: 492.19
• IUPAC Name: 2-[(4-fluorophenyl)methylamino]-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
• SMILES: Cc1oc(-c2ccc(F)cc2)nc1CCOc1ccc(CC(NCc2ccc(F)cc2)C(=O)O)cc1
• InChI: InChI=1S/C28H26F2N2O4/c1-18-25(32-27(36-18)21-6-10-23(30)11-7-21)14-15-35-24-12-4-19(5-13-24)16-26(28(33)34)31-17-20-2-8-22(29)9-3-20/h2-13,26,31H,14-17H2,1H3,(H,33,34)
• InChIKey: RBYQEUMLQFHGBZ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 84.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.52
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylamino]-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-[(4-fluorophenyl)methylamino]-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (CID 22337545) is 2-[(4-fluorophenyl)methylamino]-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[(4-fluorophenyl)methylamino]-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[(4-fluorophenyl)methylamino]-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is Cc1oc(-c2ccc(F)cc2)nc1CCOc1ccc(CC(NCc2ccc(F)cc2)C(=O)O)cc1.

What is the InChIKey of 2-[(4-fluorophenyl)methylamino]-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?

The InChIKey is RBYQEUMLQFHGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O4/c1-18-25(32-27(36-18)21-6-10-23(30)11-7-21)14-15-35-24-12-4-19(5-13-24)16-26(28(33)34)31-17-20-2-8-22(29)9-3-20/h2-13,26,31H,14-17H2,1H3,(H,33,34).

What are the key properties of 2-[(4-fluorophenyl)methylamino]-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?

2-[(4-fluorophenyl)methylamino]-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 492.52 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methylamino]-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22337545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).