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

C28H28ClNO4 — CID 132768047

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

2-[(3-chlorophenyl)methyl-[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid (PubChem CID 132768047) has the molecular formula C28H28ClNO4 and a molecular weight of 477.99 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methyl-[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
• PubChem CID: 132768047
• Molecular Formula: C28H28ClNO4
• Molecular Weight: 477.99 g/mol
• Exact Mass: 477.17
• IUPAC Name: 2-[(3-chlorophenyl)methyl-[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
• SMILES: CCc1ccc(CC2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4cccc(Cl)c4)ccc3O2)cc1
• InChI: InChI=1S/C28H28ClNO4/c1-3-19-7-9-20(10-8-19)15-28(2)16-23-14-22(11-12-25(23)34-28)27(33)30(18-26(31)32)17-21-5-4-6-24(29)13-21/h4-14H,3,15-18H2,1-2H3,(H,31,32)
• InChIKey: PNFHMYXMHMJRBV-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.99
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid (CID 132768047) is 2-[(3-chlorophenyl)methyl-[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid.

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

The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid is CCc1ccc(CC2(C)Cc3cc(C(=O)N(CC(=O)O)Cc4cccc(Cl)c4)ccc3O2)cc1.

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

The InChIKey is PNFHMYXMHMJRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO4/c1-3-19-7-9-20(10-8-19)15-28(2)16-23-14-22(11-12-25(23)34-28)27(33)30(18-26(31)32)17-21-5-4-6-24(29)13-21/h4-14H,3,15-18H2,1-2H3,(H,31,32).

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

2-[(3-chlorophenyl)methyl-[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid has a molecular weight of 477.99 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methyl-[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 132768047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).