1-[1-[2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-3-(trideuteriomethoxy)phenoxy]propyl]cyclobutane-1-carboxylic acid

C24H26O7 — CID 123782175

About 1-[1-[2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-3-(trideuteriomethoxy)phenoxy]propyl]cyclobutane-1-carboxylic acid

1-[1-[2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-3-(trideuteriomethoxy)phenoxy]propyl]cyclobutane-1-carboxylic acid (PubChem CID 123782175) has the molecular formula C24H26O7 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-[1-[2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-3-(trideuteriomethoxy)phenoxy]propyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-3-(trideuteriomethoxy)phenoxy]propyl]cyclobutane-1-carboxylic acid
• PubChem CID: 123782175
• Molecular Formula: C24H26O7
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.19
• IUPAC Name: 1-[1-[2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-3-(trideuteriomethoxy)phenoxy]propyl]cyclobutane-1-carboxylic acid
• SMILES: [2H]C([2H])([2H])Oc1ccc(-c2ccc3c(c2)COC3=O)c(OC(CC)C2(C(=O)O)CCC2)c1OC
• InChI: InChI=1S/C24H26O7/c1-4-19(24(23(26)27)10-5-11-24)31-20-16(8-9-18(28-2)21(20)29-3)14-6-7-17-15(12-14)13-30-22(17)25/h6-9,12,19H,4-5,10-11,13H2,1-3H3,(H,26,27)/i2D3
• InChIKey: LUHRZRAJFKJVFZ-BMSJAHLVSA-N
• XLogP: 4.45
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.48
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-3-(trideuteriomethoxy)phenoxy]propyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 1-[1-[2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-3-(trideuteriomethoxy)phenoxy]propyl]cyclobutane-1-carboxylic acid (CID 123782175) is 1-[1-[2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-3-(trideuteriomethoxy)phenoxy]propyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[1-[2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-3-(trideuteriomethoxy)phenoxy]propyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[1-[2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-3-(trideuteriomethoxy)phenoxy]propyl]cyclobutane-1-carboxylic acid is [2H]C([2H])([2H])Oc1ccc(-c2ccc3c(c2)COC3=O)c(OC(CC)C2(C(=O)O)CCC2)c1OC.

What is the InChIKey of 1-[1-[2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-3-(trideuteriomethoxy)phenoxy]propyl]cyclobutane-1-carboxylic acid?

The InChIKey is LUHRZRAJFKJVFZ-BMSJAHLVSA-N. The full InChI is InChI=1S/C24H26O7/c1-4-19(24(23(26)27)10-5-11-24)31-20-16(8-9-18(28-2)21(20)29-3)14-6-7-17-15(12-14)13-30-22(17)25/h6-9,12,19H,4-5,10-11,13H2,1-3H3,(H,26,27)/i2D3.

What are the key properties of 1-[1-[2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-3-(trideuteriomethoxy)phenoxy]propyl]cyclobutane-1-carboxylic acid?

1-[1-[2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-3-(trideuteriomethoxy)phenoxy]propyl]cyclobutane-1-carboxylic acid has a molecular weight of 429.48 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-3-(trideuteriomethoxy)phenoxy]propyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 123782175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).