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

C31H34ClNO4 — CID 124982574

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

2-[2-(3-chlorophenyl)ethyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid (PubChem CID 124982574) has the molecular formula C31H34ClNO4 and a molecular weight of 520.07 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)ethyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(3-chlorophenyl)ethyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
• PubChem CID: 124982574
• Molecular Formula: C31H34ClNO4
• Molecular Weight: 520.07 g/mol
• Exact Mass: 519.22
• IUPAC Name: 2-[2-(3-chlorophenyl)ethyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
• SMILES: CC(C)c1ccc(C[C@]2(C)Cc3cc(CC(=O)N(CCc4cccc(Cl)c4)CC(=O)O)ccc3O2)cc1
• InChI: InChI=1S/C31H34ClNO4/c1-21(2)25-10-7-23(8-11-25)18-31(3)19-26-15-24(9-12-28(26)37-31)17-29(34)33(20-30(35)36)14-13-22-5-4-6-27(32)16-22/h4-12,15-16,21H,13-14,17-20H2,1-3H3,(H,35,36)/t31-/m1/s1
• InChIKey: MYARKHPWXXJUFU-WJOKGBTCSA-N
• XLogP: 6.10
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.07
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[2-(3-chlorophenyl)ethyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid (CID 124982574) is 2-[2-(3-chlorophenyl)ethyl-[2-[(2R)-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-chlorophenyl)ethyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid?

The canonical SMILES for 2-[2-(3-chlorophenyl)ethyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid is CC(C)c1ccc(C[C@]2(C)Cc3cc(CC(=O)N(CCc4cccc(Cl)c4)CC(=O)O)ccc3O2)cc1.

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

The InChIKey is MYARKHPWXXJUFU-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H34ClNO4/c1-21(2)25-10-7-23(8-11-25)18-31(3)19-26-15-24(9-12-28(26)37-31)17-29(34)33(20-30(35)36)14-13-22-5-4-6-27(32)16-22/h4-12,15-16,21H,13-14,17-20H2,1-3H3,(H,35,36)/t31-/m1/s1.

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

2-[2-(3-chlorophenyl)ethyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid has a molecular weight of 520.07 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-chlorophenyl)ethyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 124982574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).