2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-methylphenyl)methyl]amino]acetic acid

C29H30ClNO4 — CID 110077055

About 2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-methylphenyl)methyl]amino]acetic acid

2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-methylphenyl)methyl]amino]acetic acid (PubChem CID 110077055) has the molecular formula C29H30ClNO4 and a molecular weight of 492.02 g/mol. Its IUPAC name is 2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-methylphenyl)methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-methylphenyl)methyl]amino]acetic acid
• PubChem CID: 110077055
• Molecular Formula: C29H30ClNO4
• Molecular Weight: 492.02 g/mol
• Exact Mass: 491.19
• IUPAC Name: 2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-methylphenyl)methyl]amino]acetic acid
• SMILES: Cc1ccc(CN(CC(=O)O)C(=O)CCc2ccc3c(c2)CC(C)(Cc2ccc(Cl)cc2)O3)cc1
• InChI: InChI=1S/C29H30ClNO4/c1-20-3-5-23(6-4-20)18-31(19-28(33)34)27(32)14-10-21-9-13-26-24(15-21)17-29(2,35-26)16-22-7-11-25(30)12-8-22/h3-9,11-13,15H,10,14,16-19H2,1-2H3,(H,33,34)
• InChIKey: SQTJZPIQRWNKEU-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.02
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-methylphenyl)methyl]amino]acetic acid?

The IUPAC name of 2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-methylphenyl)methyl]amino]acetic acid (CID 110077055) is 2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-methylphenyl)methyl]amino]acetic acid.

What is the SMILES notation for 2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-methylphenyl)methyl]amino]acetic acid?

The canonical SMILES for 2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-methylphenyl)methyl]amino]acetic acid is Cc1ccc(CN(CC(=O)O)C(=O)CCc2ccc3c(c2)CC(C)(Cc2ccc(Cl)cc2)O3)cc1.

What is the InChIKey of 2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-methylphenyl)methyl]amino]acetic acid?

The InChIKey is SQTJZPIQRWNKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClNO4/c1-20-3-5-23(6-4-20)18-31(19-28(33)34)27(32)14-10-21-9-13-26-24(15-21)17-29(2,35-26)16-22-7-11-25(30)12-8-22/h3-9,11-13,15H,10,14,16-19H2,1-2H3,(H,33,34).

What are the key properties of 2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-methylphenyl)methyl]amino]acetic acid?

2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-methylphenyl)methyl]amino]acetic acid has a molecular weight of 492.02 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(4-methylphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 110077055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).