Ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate

C₂₀H₁₇F₂NO₆ — CID 130468942

About Ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate

Ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate (PubChem CID 130468942) has the molecular formula C₂₀H₁₇F₂NO₆ and a molecular weight of 405.35 g/mol. Its IUPAC name is ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: Ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate
• PubChem CID: 130468942
• Molecular Formula: C₂₀H₁₇F₂NO₆
• Molecular Weight: 405.35 g/mol
• Exact Mass: 405.10
• IUPAC Name: ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(OC(C)C)c(F)c12
• InChI: InChI=1S/C20H17F2NO6/c1-4-27-20(24)16-15-14(29-18(16)11-5-7-12(21)8-6-11)9-13(23(25)26)19(17(15)22)28-10(2)3/h5-10H,4H2,1-3H3
• InChIKey: FUULWBKCTFWZOO-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 91.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.35
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate?

The IUPAC name of Ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate (CID 130468942) is ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate.

What is the SMILES notation for Ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate?

The canonical SMILES for Ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(OC(C)C)c(F)c12.

What is the InChIKey of Ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate?

The InChIKey is FUULWBKCTFWZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO6/c1-4-27-20(24)16-15-14(29-18(16)11-5-7-12(21)8-6-11)9-13(23(25)26)19(17(15)22)28-10(2)3/h5-10H,4H2,1-3H3.

What are the key properties of Ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate?

Ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate has a molecular weight of 405.35 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 130468942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130468942 — identifiers, structure, computed properties (public domain)

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