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

C31H34ClNO4 — CID 132780744

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

3-[(4-butylphenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]propanoic acid (PubChem CID 132780744) has the molecular formula C31H34ClNO4 and a molecular weight of 520.07 g/mol. Its IUPAC name is 3-[(4-butylphenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4-butylphenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]propanoic acid
• PubChem CID: 132780744
• Molecular Formula: C31H34ClNO4
• Molecular Weight: 520.07 g/mol
• Exact Mass: 519.22
• IUPAC Name: 3-[(4-butylphenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]propanoic acid
• SMILES: CCCCc1ccc(CN(CCC(=O)O)C(=O)c2ccc3c(c2)CC(C)(Cc2ccc(Cl)cc2)O3)cc1
• InChI: InChI=1S/C31H34ClNO4/c1-3-4-5-22-6-8-24(9-7-22)21-33(17-16-29(34)35)30(36)25-12-15-28-26(18-25)20-31(2,37-28)19-23-10-13-27(32)14-11-23/h6-15,18H,3-5,16-17,19-21H2,1-2H3,(H,34,35)
• InChIKey: GBYJJFVLWHRNRN-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.07
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[(4-butylphenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]propanoic acid (CID 132780744) is 3-[(4-butylphenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]propanoic acid.

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

The canonical SMILES for 3-[(4-butylphenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]propanoic acid is CCCCc1ccc(CN(CCC(=O)O)C(=O)c2ccc3c(c2)CC(C)(Cc2ccc(Cl)cc2)O3)cc1.

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

The InChIKey is GBYJJFVLWHRNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClNO4/c1-3-4-5-22-6-8-24(9-7-22)21-33(17-16-29(34)35)30(36)25-12-15-28-26(18-25)20-31(2,37-28)19-23-10-13-27(32)14-11-23/h6-15,18H,3-5,16-17,19-21H2,1-2H3,(H,34,35).

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

3-[(4-butylphenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]propanoic acid has a molecular weight of 520.07 g/mol, XLogP of 6.74, 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-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 132780744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).