2-[3-[2-propoxyimino-2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]acetic acid

C23H21F3N2O5 — CID 73319966

About 2-[3-[2-propoxyimino-2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]acetic acid

2-[3-[2-propoxyimino-2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]acetic acid (PubChem CID 73319966) has the molecular formula C23H21F3N2O5 and a molecular weight of 462.42 g/mol. Its IUPAC name is 2-[3-[2-propoxyimino-2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-propoxyimino-2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]acetic acid
• PubChem CID: 73319966
• Molecular Formula: C23H21F3N2O5
• Molecular Weight: 462.42 g/mol
• Exact Mass: 462.14
• IUPAC Name: 2-[3-[2-propoxyimino-2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]acetic acid
• SMILES: CCCON=C(COc1cccc(CC(=O)O)c1)c1cc(-c2ccc(C(F)(F)F)cc2)no1
• InChI: InChI=1S/C23H21F3N2O5/c1-2-10-32-27-20(14-31-18-5-3-4-15(11-18)12-22(29)30)21-13-19(28-33-21)16-6-8-17(9-7-16)23(24,25)26/h3-9,11,13H,2,10,12,14H2,1H3,(H,29,30)
• InChIKey: AZCMDYFXZYTRKA-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 94.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.42
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-propoxyimino-2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]acetic acid?

The IUPAC name of 2-[3-[2-propoxyimino-2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]acetic acid (CID 73319966) is 2-[3-[2-propoxyimino-2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[2-propoxyimino-2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]acetic acid?

The canonical SMILES for 2-[3-[2-propoxyimino-2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]acetic acid is CCCON=C(COc1cccc(CC(=O)O)c1)c1cc(-c2ccc(C(F)(F)F)cc2)no1.

What is the InChIKey of 2-[3-[2-propoxyimino-2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]acetic acid?

The InChIKey is AZCMDYFXZYTRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O5/c1-2-10-32-27-20(14-31-18-5-3-4-15(11-18)12-22(29)30)21-13-19(28-33-21)16-6-8-17(9-7-16)23(24,25)26/h3-9,11,13H,2,10,12,14H2,1H3,(H,29,30).

What are the key properties of 2-[3-[2-propoxyimino-2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]acetic acid?

2-[3-[2-propoxyimino-2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]acetic acid has a molecular weight of 462.42 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-propoxyimino-2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 73319966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).