2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

C25H22FNO5 — CID 139560541

About 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139560541) has the molecular formula C25H22FNO5 and a molecular weight of 435.45 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
• PubChem CID: 139560541
• Molecular Formula: C25H22FNO5
• Molecular Weight: 435.45 g/mol
• Exact Mass: 435.15
• IUPAC Name: 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
• SMILES: NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3cc(CO)oc23)c1F
• InChI: InChI=1S/C25H22FNO5/c26-24-17(12-27)5-3-6-20(24)21-9-15(8-18-10-19(13-28)32-25(18)21)14-31-22-7-2-1-4-16(22)11-23(29)30/h1-10,28H,11-14,27H2,(H,29,30)
• InChIKey: WGUHQEZBJNFCGJ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 105.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.45
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139560541) is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

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

The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3cc(CO)oc23)c1F.

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

The InChIKey is WGUHQEZBJNFCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO5/c26-24-17(12-27)5-3-6-20(24)21-9-15(8-18-10-19(13-28)32-25(18)21)14-31-22-7-2-1-4-16(22)11-23(29)30/h1-10,28H,11-14,27H2,(H,29,30).

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

2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 435.45 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139560541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).