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

C28H27ClFNO4 — CID 132768472

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

2-[2-(4-chlorophenyl)ethyl-[2-[2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid (PubChem CID 132768472) has the molecular formula C28H27ClFNO4 and a molecular weight of 495.98 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl-[2-[2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(4-chlorophenyl)ethyl-[2-[2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
• PubChem CID: 132768472
• Molecular Formula: C28H27ClFNO4
• Molecular Weight: 495.98 g/mol
• Exact Mass: 495.16
• IUPAC Name: 2-[2-(4-chlorophenyl)ethyl-[2-[2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
• SMILES: CC1(Cc2ccccc2F)Cc2cc(CC(=O)N(CCc3ccc(Cl)cc3)CC(=O)O)ccc2O1
• InChI: InChI=1S/C28H27ClFNO4/c1-28(16-21-4-2-3-5-24(21)30)17-22-14-20(8-11-25(22)35-28)15-26(32)31(18-27(33)34)13-12-19-6-9-23(29)10-7-19/h2-11,14H,12-13,15-18H2,1H3,(H,33,34)
• InChIKey: FIFTXZSZETZOAH-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.98
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[2-(4-chlorophenyl)ethyl-[2-[2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid (CID 132768472) is 2-[2-(4-chlorophenyl)ethyl-[2-[2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid.

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

The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl-[2-[2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid is CC1(Cc2ccccc2F)Cc2cc(CC(=O)N(CCc3ccc(Cl)cc3)CC(=O)O)ccc2O1.

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

The InChIKey is FIFTXZSZETZOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFNO4/c1-28(16-21-4-2-3-5-24(21)30)17-22-14-20(8-11-25(22)35-28)15-26(32)31(18-27(33)34)13-12-19-6-9-23(29)10-7-19/h2-11,14H,12-13,15-18H2,1H3,(H,33,34).

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

2-[2-(4-chlorophenyl)ethyl-[2-[2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid has a molecular weight of 495.98 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chlorophenyl)ethyl-[2-[2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 132768472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).