2-[6-[3-[4-(4-cyanophenyl)phenoxy]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C26H23NO5 — CID 23111792

About 2-[6-[3-[4-(4-cyanophenyl)phenoxy]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[3-[4-(4-cyanophenyl)phenoxy]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 23111792) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[6-[3-[4-(4-cyanophenyl)phenoxy]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[3-[4-(4-cyanophenyl)phenoxy]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 23111792
• Molecular Formula: C26H23NO5
• Molecular Weight: 429.47 g/mol
• Exact Mass: 429.16
• IUPAC Name: 2-[6-[3-[4-(4-cyanophenyl)phenoxy]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: N#Cc1ccc(-c2ccc(OCCCOc3ccc4c(c3)OCC4CC(=O)O)cc2)cc1
• InChI: InChI=1S/C26H23NO5/c27-16-18-2-4-19(5-3-18)20-6-8-22(9-7-20)30-12-1-13-31-23-10-11-24-21(14-26(28)29)17-32-25(24)15-23/h2-11,15,21H,1,12-14,17H2,(H,28,29)
• InChIKey: NCIBPEKGNWVUQJ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 88.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.47
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[4-(4-cyanophenyl)phenoxy]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[6-[3-[4-(4-cyanophenyl)phenoxy]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 23111792) is 2-[6-[3-[4-(4-cyanophenyl)phenoxy]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[3-[4-(4-cyanophenyl)phenoxy]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[6-[3-[4-(4-cyanophenyl)phenoxy]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is N#Cc1ccc(-c2ccc(OCCCOc3ccc4c(c3)OCC4CC(=O)O)cc2)cc1.

What is the InChIKey of 2-[6-[3-[4-(4-cyanophenyl)phenoxy]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is NCIBPEKGNWVUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5/c27-16-18-2-4-19(5-3-18)20-6-8-22(9-7-20)30-12-1-13-31-23-10-11-24-21(14-26(28)29)17-32-25(24)15-23/h2-11,15,21H,1,12-14,17H2,(H,28,29).

What are the key properties of 2-[6-[3-[4-(4-cyanophenyl)phenoxy]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[6-[3-[4-(4-cyanophenyl)phenoxy]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 429.47 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-[4-(4-cyanophenyl)phenoxy]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 23111792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).