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

C32H37NO5 — CID 110165327

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

2-[2-(4-methoxyphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid (PubChem CID 110165327) has the molecular formula C32H37NO5 and a molecular weight of 515.65 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)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-(4-methoxyphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
• PubChem CID: 110165327
• Molecular Formula: C32H37NO5
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.27
• IUPAC Name: 2-[2-(4-methoxyphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
• SMILES: COc1ccc(CCN(CC(=O)O)C(=O)Cc2ccc3c(c2)CC(C)(Cc2ccc(C(C)C)cc2)O3)cc1
• InChI: InChI=1S/C32H37NO5/c1-22(2)26-10-5-24(6-11-26)19-32(3)20-27-17-25(9-14-29(27)38-32)18-30(34)33(21-31(35)36)16-15-23-7-12-28(37-4)13-8-23/h5-14,17,22H,15-16,18-21H2,1-4H3,(H,35,36)
• InChIKey: CAPGFCFKUQHHHI-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)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-(4-methoxyphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid (CID 110165327) is 2-[2-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid is COc1ccc(CCN(CC(=O)O)C(=O)Cc2ccc3c(c2)CC(C)(Cc2ccc(C(C)C)cc2)O3)cc1.

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

The InChIKey is CAPGFCFKUQHHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO5/c1-22(2)26-10-5-24(6-11-26)19-32(3)20-27-17-25(9-14-29(27)38-32)18-30(34)33(21-31(35)36)16-15-23-7-12-28(37-4)13-8-23/h5-14,17,22H,15-16,18-21H2,1-4H3,(H,35,36).

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

2-[2-(4-methoxyphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid has a molecular weight of 515.65 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-methoxyphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 110165327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).