3-[(3-fluorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid

C30H32FNO4 — CID 132773751

About 3-[(3-fluorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid

3-[(3-fluorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid (PubChem CID 132773751) has the molecular formula C30H32FNO4 and a molecular weight of 489.59 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3-fluorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid
• PubChem CID: 132773751
• Molecular Formula: C30H32FNO4
• Molecular Weight: 489.59 g/mol
• Exact Mass: 489.23
• IUPAC Name: 3-[(3-fluorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid
• SMILES: CC(C)c1ccc(CC2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4cccc(F)c4)ccc3O2)cc1
• InChI: InChI=1S/C30H32FNO4/c1-20(2)23-9-7-21(8-10-23)17-30(3)18-25-16-24(11-12-27(25)36-30)29(35)32(14-13-28(33)34)19-22-5-4-6-26(31)15-22/h4-12,15-16,20H,13-14,17-19H2,1-3H3,(H,33,34)
• InChIKey: NUIXFOZJAGMRCR-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.59
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[(3-fluorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid (CID 132773751) is 3-[(3-fluorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[(3-fluorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[(3-fluorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid is CC(C)c1ccc(CC2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4cccc(F)c4)ccc3O2)cc1.

What is the InChIKey of 3-[(3-fluorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid?

The InChIKey is NUIXFOZJAGMRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO4/c1-20(2)23-9-7-21(8-10-23)17-30(3)18-25-16-24(11-12-27(25)36-30)29(35)32(14-13-28(33)34)19-22-5-4-6-26(31)15-22/h4-12,15-16,20H,13-14,17-19H2,1-3H3,(H,33,34).

What are the key properties of 3-[(3-fluorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid?

3-[(3-fluorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid has a molecular weight of 489.59 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-fluorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 132773751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).