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

C23H24O7 — CID 123203515

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

1-[1-[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trideuteriomethoxy)phenoxy]ethyl]cyclobutane-1-carboxylic acid (PubChem CID 123203515) has the molecular formula C23H24O7 and a molecular weight of 415.46 g/mol. Its IUPAC name is 1-[1-[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trideuteriomethoxy)phenoxy]ethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trideuteriomethoxy)phenoxy]ethyl]cyclobutane-1-carboxylic acid
• PubChem CID: 123203515
• Molecular Formula: C23H24O7
• Molecular Weight: 415.46 g/mol
• Exact Mass: 415.17
• IUPAC Name: 1-[1-[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trideuteriomethoxy)phenoxy]ethyl]cyclobutane-1-carboxylic acid
• SMILES: [2H]C([2H])([2H])Oc1c(OC)ccc(-c2ccc3c(c2)COC3=O)c1OC(C)C1(C(=O)O)CCC1
• InChI: InChI=1S/C23H24O7/c1-13(23(22(25)26)9-4-10-23)30-19-16(7-8-18(27-2)20(19)28-3)14-5-6-17-15(11-14)12-29-21(17)24/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,25,26)/i3D3
• InChIKey: HTZHQKSXYKPEAK-HPRDVNIFSA-N
• XLogP: 4.06
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.46
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[1-[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trideuteriomethoxy)phenoxy]ethyl]cyclobutane-1-carboxylic acid (CID 123203515) is 1-[1-[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trideuteriomethoxy)phenoxy]ethyl]cyclobutane-1-carboxylic acid.

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

The canonical SMILES for 1-[1-[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trideuteriomethoxy)phenoxy]ethyl]cyclobutane-1-carboxylic acid is [2H]C([2H])([2H])Oc1c(OC)ccc(-c2ccc3c(c2)COC3=O)c1OC(C)C1(C(=O)O)CCC1.

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

The InChIKey is HTZHQKSXYKPEAK-HPRDVNIFSA-N. The full InChI is InChI=1S/C23H24O7/c1-13(23(22(25)26)9-4-10-23)30-19-16(7-8-18(27-2)20(19)28-3)14-5-6-17-15(11-14)12-29-21(17)24/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,25,26)/i3D3.

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

1-[1-[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trideuteriomethoxy)phenoxy]ethyl]cyclobutane-1-carboxylic acid has a molecular weight of 415.46 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trideuteriomethoxy)phenoxy]ethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 123203515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).