2-[2-[[7-[3-[(2S)-2-amino-2-fluoroethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

C25H21F2NO4 — CID 139560751

About 2-[2-[[7-[3-[(2S)-2-amino-2-fluoroethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

2-[2-[[7-[3-[(2S)-2-amino-2-fluoroethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139560751) has the molecular formula C25H21F2NO4 and a molecular weight of 437.44 g/mol. Its IUPAC name is 2-[2-[[7-[3-[(2S)-2-amino-2-fluoroethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[7-[3-[(2S)-2-amino-2-fluoroethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
• PubChem CID: 139560751
• Molecular Formula: C25H21F2NO4
• Molecular Weight: 437.44 g/mol
• Exact Mass: 437.14
• IUPAC Name: 2-[2-[[7-[3-[(2S)-2-amino-2-fluoroethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
• SMILES: N[C@@H](F)Cc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)c1F
• InChI: InChI=1S/C25H21F2NO4/c26-22(28)12-17-5-3-6-19(24(17)27)20-11-15(10-18-8-9-31-25(18)20)14-32-21-7-2-1-4-16(21)13-23(29)30/h1-11,22H,12-14,28H2,(H,29,30)/t22-/m1/s1
• InChIKey: BYMVYEUFPKBLHY-JOCHJYFZSA-N
• XLogP: 5.24
• TPSA: 85.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.44
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-[(2S)-2-amino-2-fluoroethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

The IUPAC name of 2-[2-[[7-[3-[(2S)-2-amino-2-fluoroethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139560751) is 2-[2-[[7-[3-[(2S)-2-amino-2-fluoroethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[[7-[3-[(2S)-2-amino-2-fluoroethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

The canonical SMILES for 2-[2-[[7-[3-[(2S)-2-amino-2-fluoroethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is N[C@@H](F)Cc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)c1F.

What is the InChIKey of 2-[2-[[7-[3-[(2S)-2-amino-2-fluoroethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

The InChIKey is BYMVYEUFPKBLHY-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H21F2NO4/c26-22(28)12-17-5-3-6-19(24(17)27)20-11-15(10-18-8-9-31-25(18)20)14-32-21-7-2-1-4-16(21)13-23(29)30/h1-11,22H,12-14,28H2,(H,29,30)/t22-/m1/s1.

What are the key properties of 2-[2-[[7-[3-[(2S)-2-amino-2-fluoroethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

2-[2-[[7-[3-[(2S)-2-amino-2-fluoroethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 437.44 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[7-[3-[(2S)-2-amino-2-fluoroethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139560751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).