2-[2-[[7-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

C24H22N2O5 — CID 139560214

About 2-[2-[[7-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

2-[2-[[7-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139560214) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[2-[[7-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[7-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
• PubChem CID: 139560214
• Molecular Formula: C24H22N2O5
• Molecular Weight: 418.45 g/mol
• Exact Mass: 418.15
• IUPAC Name: 2-[2-[[7-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
• SMILES: NC(CO)c1cc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)ccn1
• InChI: InChI=1S/C24H22N2O5/c25-20(13-27)21-11-16(5-7-26-21)19-10-15(9-18-6-8-30-24(18)19)14-31-22-4-2-1-3-17(22)12-23(28)29/h1-11,20,27H,12-14,25H2,(H,28,29)
• InChIKey: XQIQYWCNPKKPLS-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 118.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.45
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

The IUPAC name of 2-[2-[[7-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139560214) is 2-[2-[[7-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[[7-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

The canonical SMILES for 2-[2-[[7-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is NC(CO)c1cc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)ccn1.

What is the InChIKey of 2-[2-[[7-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

The InChIKey is XQIQYWCNPKKPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c25-20(13-27)21-11-16(5-7-26-21)19-10-15(9-18-6-8-30-24(18)19)14-31-22-4-2-1-3-17(22)12-23(28)29/h1-11,20,27H,12-14,25H2,(H,28,29).

What are the key properties of 2-[2-[[7-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

2-[2-[[7-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 418.45 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[7-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139560214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).