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

C33H39NO4 — CID 132780682

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

2-[(4-butylphenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid (PubChem CID 132780682) has the molecular formula C33H39NO4 and a molecular weight of 513.68 g/mol. Its IUPAC name is 2-[(4-butylphenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(4-butylphenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid
• PubChem CID: 132780682
• Molecular Formula: C33H39NO4
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.29
• IUPAC Name: 2-[(4-butylphenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid
• SMILES: CCCCc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)CC(C)(Cc2ccc(C(C)C)cc2)O3)cc1
• InChI: InChI=1S/C33H39NO4/c1-5-6-7-24-8-10-26(11-9-24)21-34(22-31(35)36)32(37)28-16-17-30-29(18-28)20-33(4,38-30)19-25-12-14-27(15-13-25)23(2)3/h8-18,23H,5-7,19-22H2,1-4H3,(H,35,36)
• InChIKey: VKZNJXLJBYCZEB-UHFFFAOYSA-N
• XLogP: 6.82
• 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	513.68
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[(4-butylphenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid (CID 132780682) is 2-[(4-butylphenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid.

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

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

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

The InChIKey is VKZNJXLJBYCZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO4/c1-5-6-7-24-8-10-26(11-9-24)21-34(22-31(35)36)32(37)28-16-17-30-29(18-28)20-33(4,38-30)19-25-12-14-27(15-13-25)23(2)3/h8-18,23H,5-7,19-22H2,1-4H3,(H,35,36).

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

2-[(4-butylphenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid has a molecular weight of 513.68 g/mol, XLogP of 6.82, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-butylphenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 132780682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).