1-[2-methyl-1-[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]propyl]cyclopropane-1-carboxylic acid

C24H26O7 — CID 123573858

About 1-[2-methyl-1-[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]propyl]cyclopropane-1-carboxylic acid

1-[2-methyl-1-[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]propyl]cyclopropane-1-carboxylic acid (PubChem CID 123573858) has the molecular formula C24H26O7 and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-[2-methyl-1-[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]propyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-methyl-1-[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]propyl]cyclopropane-1-carboxylic acid
• PubChem CID: 123573858
• Molecular Formula: C24H26O7
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.21
• IUPAC Name: 1-[2-methyl-1-[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]propyl]cyclopropane-1-carboxylic acid
• SMILES: [2H]C([2H])([2H])Oc1ccc(-c2ccc3c(c2)COC3=O)c(OC(C(C)C)C2(C(=O)O)CC2)c1OC([2H])([2H])[2H]
• InChI: InChI=1S/C24H26O7/c1-13(2)21(24(9-10-24)23(26)27)31-19-16(7-8-18(28-3)20(19)29-4)14-5-6-17-15(11-14)12-30-22(17)25/h5-8,11,13,21H,9-10,12H2,1-4H3,(H,26,27)/i3D3,4D3
• InChIKey: CKVOZJTYWWWTLX-LIJFRPJRSA-N
• XLogP: 4.31
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.50
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-methyl-1-[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]propyl]cyclopropane-1-carboxylic acid (CID 123573858) is 1-[2-methyl-1-[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]propyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[2-methyl-1-[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]propyl]cyclopropane-1-carboxylic acid is [2H]C([2H])([2H])Oc1ccc(-c2ccc3c(c2)COC3=O)c(OC(C(C)C)C2(C(=O)O)CC2)c1OC([2H])([2H])[2H].

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

The InChIKey is CKVOZJTYWWWTLX-LIJFRPJRSA-N. The full InChI is InChI=1S/C24H26O7/c1-13(2)21(24(9-10-24)23(26)27)31-19-16(7-8-18(28-3)20(19)29-4)14-5-6-17-15(11-14)12-30-22(17)25/h5-8,11,13,21H,9-10,12H2,1-4H3,(H,26,27)/i3D3,4D3.

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

1-[2-methyl-1-[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]propyl]cyclopropane-1-carboxylic acid has a molecular weight of 432.50 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-1-[6-(1-oxo-3H-2-benzofuran-5-yl)-2,3-bis(trideuteriomethoxy)phenoxy]propyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123573858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).