2-[2-(3-methylphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid

C32H37NO4 — CID 110165261

About 2-[2-(3-methylphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid

2-[2-(3-methylphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid (PubChem CID 110165261) has the molecular formula C32H37NO4 and a molecular weight of 499.65 g/mol. Its IUPAC name is 2-[2-(3-methylphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(3-methylphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
• PubChem CID: 110165261
• Molecular Formula: C32H37NO4
• Molecular Weight: 499.65 g/mol
• Exact Mass: 499.27
• IUPAC Name: 2-[2-(3-methylphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
• SMILES: Cc1cccc(CCN(CC(=O)O)C(=O)Cc2ccc3c(c2)CC(C)(Cc2ccc(C(C)C)cc2)O3)c1
• InChI: InChI=1S/C32H37NO4/c1-22(2)27-11-8-25(9-12-27)19-32(4)20-28-17-26(10-13-29(28)37-32)18-30(34)33(21-31(35)36)15-14-24-7-5-6-23(3)16-24/h5-13,16-17,22H,14-15,18-21H2,1-4H3,(H,35,36)
• InChIKey: NWOCNJSCKHTBCE-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.65
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[2-(3-methylphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid (CID 110165261) is 2-[2-(3-methylphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid.

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

The canonical SMILES for 2-[2-(3-methylphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid is Cc1cccc(CCN(CC(=O)O)C(=O)Cc2ccc3c(c2)CC(C)(Cc2ccc(C(C)C)cc2)O3)c1.

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

The InChIKey is NWOCNJSCKHTBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO4/c1-22(2)27-11-8-25(9-12-27)19-32(4)20-28-17-26(10-13-29(28)37-32)18-30(34)33(21-31(35)36)15-14-24-7-5-6-23(3)16-24/h5-13,16-17,22H,14-15,18-21H2,1-4H3,(H,35,36).

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

2-[2-(3-methylphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid has a molecular weight of 499.65 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-methylphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 110165261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).