3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]-3-[[(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl]amino]propanoic acid

C32H29F3N2O5 — CID 70160213

About 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]-3-[[(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl]amino]propanoic acid

3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]-3-[[(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl]amino]propanoic acid (PubChem CID 70160213) has the molecular formula C32H29F3N2O5 and a molecular weight of 578.59 g/mol. Its IUPAC name is 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]-3-[[(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]-3-[[(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl]amino]propanoic acid
• PubChem CID: 70160213
• Molecular Formula: C32H29F3N2O5
• Molecular Weight: 578.59 g/mol
• Exact Mass: 578.20
• IUPAC Name: 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]-3-[[(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl]amino]propanoic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCCOc1ccc(C(CC(=O)O)N/C(=C/C(=O)c2ccccc2)C(F)(F)F)cc1
• InChI: InChI=1S/C32H29F3N2O5/c1-21-26(37-31(42-21)24-11-6-3-7-12-24)13-8-18-41-25-16-14-22(15-17-25)27(19-30(39)40)36-29(32(33,34)35)20-28(38)23-9-4-2-5-10-23/h2-7,9-12,14-17,20,27,36H,8,13,18-19H2,1H3,(H,39,40)/b29-20+
• InChIKey: PZFHNLCVDLLHTI-ZTKZIYFRSA-N
• XLogP: 7.10
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.59
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]-3-[[(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl]amino]propanoic acid?

The IUPAC name of 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]-3-[[(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl]amino]propanoic acid (CID 70160213) is 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]-3-[[(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl]amino]propanoic acid.

What is the SMILES notation for 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]-3-[[(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl]amino]propanoic acid?

The canonical SMILES for 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]-3-[[(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl]amino]propanoic acid is Cc1oc(-c2ccccc2)nc1CCCOc1ccc(C(CC(=O)O)N/C(=C/C(=O)c2ccccc2)C(F)(F)F)cc1.

What is the InChIKey of 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]-3-[[(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl]amino]propanoic acid?

The InChIKey is PZFHNLCVDLLHTI-ZTKZIYFRSA-N. The full InChI is InChI=1S/C32H29F3N2O5/c1-21-26(37-31(42-21)24-11-6-3-7-12-24)13-8-18-41-25-16-14-22(15-17-25)27(19-30(39)40)36-29(32(33,34)35)20-28(38)23-9-4-2-5-10-23/h2-7,9-12,14-17,20,27,36H,8,13,18-19H2,1H3,(H,39,40)/b29-20+.

What are the key properties of 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]-3-[[(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl]amino]propanoic acid?

3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]-3-[[(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl]amino]propanoic acid has a molecular weight of 578.59 g/mol, XLogP of 7.10, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]-3-[[(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl]amino]propanoic acid is sourced from PubChem (CID 70160213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).