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

C28H25ClFNO3 — CID 58472762

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

5-[4-chloro-3-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 58472762) has the molecular formula C28H25ClFNO3 and a molecular weight of 477.96 g/mol. Its IUPAC name is 5-[4-chloro-3-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-chloro-3-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 58472762
• Molecular Formula: C28H25ClFNO3
• Molecular Weight: 477.96 g/mol
• Exact Mass: 477.15
• IUPAC Name: 5-[4-chloro-3-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(Cl)c(C(=O)CCC(C)C)c3)cc12
• InChI: InChI=1S/C28H25ClFNO3/c1-16(2)4-12-24(32)21-14-18(7-11-23(21)29)19-8-13-25-22(15-19)26(28(33)31-3)27(34-25)17-5-9-20(30)10-6-17/h5-11,13-16H,4,12H2,1-3H3,(H,31,33)
• InChIKey: DMRPLKWCBPKDGD-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 59.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.96
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 5-[4-chloro-3-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 58472762) is 5-[4-chloro-3-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 5-[4-chloro-3-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(Cl)c(C(=O)CCC(C)C)c3)cc12.

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

The InChIKey is DMRPLKWCBPKDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFNO3/c1-16(2)4-12-24(32)21-14-18(7-11-23(21)29)19-8-13-25-22(15-19)26(28(33)31-3)27(34-25)17-5-9-20(30)10-6-17/h5-11,13-16H,4,12H2,1-3H3,(H,31,33).

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

5-[4-chloro-3-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 477.96 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-3-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 58472762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).