2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxy-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

C25H27FN2O3 — CID 7919112

About 2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxy-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxy-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 7919112) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is 2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxy-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxy-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
• PubChem CID: 7919112
• Molecular Formula: C25H27FN2O3
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.20
• IUPAC Name: 2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxy-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
• SMILES: CCOc1ccc(/C=N\OCC(=O)c2cc(C)n(CCc3ccc(F)cc3)c2C)cc1
• InChI: InChI=1S/C25H27FN2O3/c1-4-30-23-11-7-21(8-12-23)16-27-31-17-25(29)24-15-18(2)28(19(24)3)14-13-20-5-9-22(26)10-6-20/h5-12,15-16H,4,13-14,17H2,1-3H3/b27-16-
• InChIKey: QFIGUBHUNBNIKA-YUMHPJSZSA-N
• XLogP: 5.12
• TPSA: 52.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.50
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(Z)-(4-ethoxyphenyl)methylideneamino]oxy-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?

The IUPAC name of 2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxy-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 7919112) is 2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxy-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.

What is the SMILES notation for 2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxy-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?

The canonical SMILES for 2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxy-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is CCOc1ccc(/C=N\OCC(=O)c2cc(C)n(CCc3ccc(F)cc3)c2C)cc1.

What is the InChIKey of 2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxy-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?

The InChIKey is QFIGUBHUNBNIKA-YUMHPJSZSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-4-30-23-11-7-21(8-12-23)16-27-31-17-25(29)24-15-18(2)28(19(24)3)14-13-20-5-9-22(26)10-6-20/h5-12,15-16H,4,13-14,17H2,1-3H3/b27-16-.

What are the key properties of 2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxy-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?

2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxy-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 422.50 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxy-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 7919112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).