5-[3-ethoxy-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C30H30FNO4 — CID 58472942

About 5-[3-ethoxy-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[3-ethoxy-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 58472942) has the molecular formula C30H30FNO4 and a molecular weight of 487.57 g/mol. Its IUPAC name is 5-[3-ethoxy-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-ethoxy-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 58472942
• Molecular Formula: C30H30FNO4
• Molecular Weight: 487.57 g/mol
• Exact Mass: 487.22
• IUPAC Name: 5-[3-ethoxy-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CCOc1cc(C(=O)CCC(C)C)cc(-c2ccc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3c2)c1
• InChI: InChI=1S/C30H30FNO4/c1-5-35-24-15-21(14-22(16-24)26(33)12-6-18(2)3)20-9-13-27-25(17-20)28(30(34)32-4)29(36-27)19-7-10-23(31)11-8-19/h7-11,13-18H,5-6,12H2,1-4H3,(H,32,34)
• InChIKey: KIDVSAIJAMDBIW-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 68.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.57
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-ethoxy-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[3-ethoxy-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 58472942) is 5-[3-ethoxy-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[3-ethoxy-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[3-ethoxy-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCOc1cc(C(=O)CCC(C)C)cc(-c2ccc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3c2)c1.

What is the InChIKey of 5-[3-ethoxy-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is KIDVSAIJAMDBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FNO4/c1-5-35-24-15-21(14-22(16-24)26(33)12-6-18(2)3)20-9-13-27-25(17-20)28(30(34)32-4)29(36-27)19-7-10-23(31)11-8-19/h7-11,13-18H,5-6,12H2,1-4H3,(H,32,34).

What are the key properties of 5-[3-ethoxy-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

5-[3-ethoxy-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 487.57 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-ethoxy-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 58472942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).