1-[2-(4-fluorophenyl)-5-[5-[2-(1-isocyanocyclopropyl)acetyl]-2,4-dimethylphenyl]-1-benzofuran-3-yl]propan-1-one

C31H26FNO3 — CID 58472857

About 1-[2-(4-fluorophenyl)-5-[5-[2-(1-isocyanocyclopropyl)acetyl]-2,4-dimethylphenyl]-1-benzofuran-3-yl]propan-1-one

1-[2-(4-fluorophenyl)-5-[5-[2-(1-isocyanocyclopropyl)acetyl]-2,4-dimethylphenyl]-1-benzofuran-3-yl]propan-1-one (PubChem CID 58472857) has the molecular formula C31H26FNO3 and a molecular weight of 479.55 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-5-[5-[2-(1-isocyanocyclopropyl)acetyl]-2,4-dimethylphenyl]-1-benzofuran-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-(4-fluorophenyl)-5-[5-[2-(1-isocyanocyclopropyl)acetyl]-2,4-dimethylphenyl]-1-benzofuran-3-yl]propan-1-one
• PubChem CID: 58472857
• Molecular Formula: C31H26FNO3
• Molecular Weight: 479.55 g/mol
• Exact Mass: 479.19
• IUPAC Name: 1-[2-(4-fluorophenyl)-5-[5-[2-(1-isocyanocyclopropyl)acetyl]-2,4-dimethylphenyl]-1-benzofuran-3-yl]propan-1-one
• SMILES: [C-]#[N+]C1(CC(=O)c2cc(-c3ccc4oc(-c5ccc(F)cc5)c(C(=O)CC)c4c3)c(C)cc2C)CC1
• InChI: InChI=1S/C31H26FNO3/c1-5-26(34)29-25-15-21(8-11-28(25)36-30(29)20-6-9-22(32)10-7-20)23-16-24(19(3)14-18(23)2)27(35)17-31(33-4)12-13-31/h6-11,14-16H,5,12-13,17H2,1-3H3
• InChIKey: JOAVTBXZEGDWJC-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 51.64 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.55
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-5-[5-[2-(1-isocyanocyclopropyl)acetyl]-2,4-dimethylphenyl]-1-benzofuran-3-yl]propan-1-one?

The IUPAC name of 1-[2-(4-fluorophenyl)-5-[5-[2-(1-isocyanocyclopropyl)acetyl]-2,4-dimethylphenyl]-1-benzofuran-3-yl]propan-1-one (CID 58472857) is 1-[2-(4-fluorophenyl)-5-[5-[2-(1-isocyanocyclopropyl)acetyl]-2,4-dimethylphenyl]-1-benzofuran-3-yl]propan-1-one.

What is the SMILES notation for 1-[2-(4-fluorophenyl)-5-[5-[2-(1-isocyanocyclopropyl)acetyl]-2,4-dimethylphenyl]-1-benzofuran-3-yl]propan-1-one?

The canonical SMILES for 1-[2-(4-fluorophenyl)-5-[5-[2-(1-isocyanocyclopropyl)acetyl]-2,4-dimethylphenyl]-1-benzofuran-3-yl]propan-1-one is [C-]#[N+]C1(CC(=O)c2cc(-c3ccc4oc(-c5ccc(F)cc5)c(C(=O)CC)c4c3)c(C)cc2C)CC1.

What is the InChIKey of 1-[2-(4-fluorophenyl)-5-[5-[2-(1-isocyanocyclopropyl)acetyl]-2,4-dimethylphenyl]-1-benzofuran-3-yl]propan-1-one?

The InChIKey is JOAVTBXZEGDWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FNO3/c1-5-26(34)29-25-15-21(8-11-28(25)36-30(29)20-6-9-22(32)10-7-20)23-16-24(19(3)14-18(23)2)27(35)17-31(33-4)12-13-31/h6-11,14-16H,5,12-13,17H2,1-3H3.

What are the key properties of 1-[2-(4-fluorophenyl)-5-[5-[2-(1-isocyanocyclopropyl)acetyl]-2,4-dimethylphenyl]-1-benzofuran-3-yl]propan-1-one?

1-[2-(4-fluorophenyl)-5-[5-[2-(1-isocyanocyclopropyl)acetyl]-2,4-dimethylphenyl]-1-benzofuran-3-yl]propan-1-one has a molecular weight of 479.55 g/mol, XLogP of 8.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-fluorophenyl)-5-[5-[2-(1-isocyanocyclopropyl)acetyl]-2,4-dimethylphenyl]-1-benzofuran-3-yl]propan-1-one is sourced from PubChem (CID 58472857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).