3-[(4-butylphenyl)methyl-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]propanoic acid

C31H33Cl2NO4 — CID 132781045

About 3-[(4-butylphenyl)methyl-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]propanoic acid

3-[(4-butylphenyl)methyl-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]propanoic acid (PubChem CID 132781045) has the molecular formula C31H33Cl2NO4 and a molecular weight of 554.51 g/mol. Its IUPAC name is 3-[(4-butylphenyl)methyl-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4-butylphenyl)methyl-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]propanoic acid
• PubChem CID: 132781045
• Molecular Formula: C31H33Cl2NO4
• Molecular Weight: 554.51 g/mol
• Exact Mass: 553.18
• IUPAC Name: 3-[(4-butylphenyl)methyl-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]propanoic acid
• SMILES: CCCCc1ccc(CN(CCC(=O)O)C(=O)c2ccc3c(c2)CC(C)(Cc2cccc(Cl)c2Cl)O3)cc1
• InChI: InChI=1S/C31H33Cl2NO4/c1-3-4-6-21-9-11-22(12-10-21)20-34(16-15-28(35)36)30(37)23-13-14-27-25(17-23)19-31(2,38-27)18-24-7-5-8-26(32)29(24)33/h5,7-14,17H,3-4,6,15-16,18-20H2,1-2H3,(H,35,36)
• InChIKey: REWGSMKOJLSVNM-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.51
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[(4-butylphenyl)methyl-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]propanoic acid (CID 132781045) is 3-[(4-butylphenyl)methyl-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]propanoic acid.

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

The canonical SMILES for 3-[(4-butylphenyl)methyl-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]propanoic acid is CCCCc1ccc(CN(CCC(=O)O)C(=O)c2ccc3c(c2)CC(C)(Cc2cccc(Cl)c2Cl)O3)cc1.

What is the InChIKey of 3-[(4-butylphenyl)methyl-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]propanoic acid?

The InChIKey is REWGSMKOJLSVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2NO4/c1-3-4-6-21-9-11-22(12-10-21)20-34(16-15-28(35)36)30(37)23-13-14-27-25(17-23)19-31(2,38-27)18-24-7-5-8-26(32)29(24)33/h5,7-14,17H,3-4,6,15-16,18-20H2,1-2H3,(H,35,36).

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

3-[(4-butylphenyl)methyl-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]propanoic acid has a molecular weight of 554.51 g/mol, XLogP of 7.39, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-butylphenyl)methyl-[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 132781045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).