3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]naphthalene-2-carboxylic acid

C25H21FN2O5 — CID 87812627

About 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]naphthalene-2-carboxylic acid

3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]naphthalene-2-carboxylic acid (PubChem CID 87812627) has the molecular formula C25H21FN2O5 and a molecular weight of 448.45 g/mol. Its IUPAC name is 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]naphthalene-2-carboxylic acid
• PubChem CID: 87812627
• Molecular Formula: C25H21FN2O5
• Molecular Weight: 448.45 g/mol
• Exact Mass: 448.14
• IUPAC Name: 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]naphthalene-2-carboxylic acid
• SMILES: CCCON=C(COc1cc2ccccc2cc1C(=O)O)c1cc(-c2ccc(F)cc2)no1
• InChI: InChI=1S/C25H21FN2O5/c1-2-11-32-27-22(24-14-21(28-33-24)16-7-9-19(26)10-8-16)15-31-23-13-18-6-4-3-5-17(18)12-20(23)25(29)30/h3-10,12-14H,2,11,15H2,1H3,(H,29,30)
• InChIKey: JIXOUFXOSVCUIK-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 94.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.45
LogP ≤ 5	5.54
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 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]naphthalene-2-carboxylic acid?

The IUPAC name of 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]naphthalene-2-carboxylic acid (CID 87812627) is 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]naphthalene-2-carboxylic acid.

What is the SMILES notation for 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]naphthalene-2-carboxylic acid?

The canonical SMILES for 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]naphthalene-2-carboxylic acid is CCCON=C(COc1cc2ccccc2cc1C(=O)O)c1cc(-c2ccc(F)cc2)no1.

What is the InChIKey of 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]naphthalene-2-carboxylic acid?

The InChIKey is JIXOUFXOSVCUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O5/c1-2-11-32-27-22(24-14-21(28-33-24)16-7-9-19(26)10-8-16)15-31-23-13-18-6-4-3-5-17(18)12-20(23)25(29)30/h3-10,12-14H,2,11,15H2,1H3,(H,29,30).

What are the key properties of 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]naphthalene-2-carboxylic acid?

3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]naphthalene-2-carboxylic acid has a molecular weight of 448.45 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 87812627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).