5-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]pentanoic acid

C25H28O7 — CID 71279682

About 5-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]pentanoic acid

5-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]pentanoic acid (PubChem CID 71279682) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is 5-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]pentanoic acid
• PubChem CID: 71279682
• Molecular Formula: C25H28O7
• Molecular Weight: 440.49 g/mol
• Exact Mass: 440.18
• IUPAC Name: 5-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]pentanoic acid
• SMILES: COc1ccc(-c2cccc3c2COC3=O)c(OCC2(CCCCC(=O)O)CC2)c1OC
• InChI: InChI=1S/C25H28O7/c1-29-20-10-9-17(16-6-5-7-18-19(16)14-31-24(18)28)22(23(20)30-2)32-15-25(12-13-25)11-4-3-8-21(26)27/h5-7,9-10H,3-4,8,11-15H2,1-2H3,(H,26,27)
• InChIKey: ATNHMRPTLWBFDC-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.49
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]pentanoic acid?

The IUPAC name of 5-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]pentanoic acid (CID 71279682) is 5-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]pentanoic acid.

What is the SMILES notation for 5-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]pentanoic acid?

The canonical SMILES for 5-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]pentanoic acid is COc1ccc(-c2cccc3c2COC3=O)c(OCC2(CCCCC(=O)O)CC2)c1OC.

What is the InChIKey of 5-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]pentanoic acid?

The InChIKey is ATNHMRPTLWBFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O7/c1-29-20-10-9-17(16-6-5-7-18-19(16)14-31-24(18)28)22(23(20)30-2)32-15-25(12-13-25)11-4-3-8-21(26)27/h5-7,9-10H,3-4,8,11-15H2,1-2H3,(H,26,27).

What are the key properties of 5-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]pentanoic acid?

5-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]pentanoic acid has a molecular weight of 440.49 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]pentanoic acid is sourced from PubChem (CID 71279682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).