2-[2-[[7-[3-(aminomethyl)phenyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

C32H37NO8 — CID 139561430

About 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

2-[2-[[7-[3-(aminomethyl)phenyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139561430) has the molecular formula C32H37NO8 and a molecular weight of 563.65 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
• PubChem CID: 139561430
• Molecular Formula: C32H37NO8
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.25
• IUPAC Name: 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
• SMILES: COCCOCCOCCOCc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3)c2o1
• InChI: InChI=1S/C32H37NO8/c1-36-9-10-37-11-12-38-13-14-39-22-28-18-27-16-24(21-40-30-8-3-2-6-26(30)19-31(34)35)17-29(32(27)41-28)25-7-4-5-23(15-25)20-33/h2-8,15-18H,9-14,19-22,33H2,1H3,(H,34,35)
• InChIKey: RHOSTNMYHRODFH-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 122.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139561430) is 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

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

The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is COCCOCCOCCOCc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3)c2o1.

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

The InChIKey is RHOSTNMYHRODFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO8/c1-36-9-10-37-11-12-38-13-14-39-22-28-18-27-16-24(21-40-30-8-3-2-6-26(30)19-31(34)35)17-29(32(27)41-28)25-7-4-5-23(15-25)20-33/h2-8,15-18H,9-14,19-22,33H2,1H3,(H,34,35).

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

2-[2-[[7-[3-(aminomethyl)phenyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 563.65 g/mol, XLogP of 4.96, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).