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

C25H28O7 — CID 123705520

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

1-[1-[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-methylpropyl]cyclobutane-1-carboxylic acid (PubChem CID 123705520) has the molecular formula C25H28O7 and a molecular weight of 442.50 g/mol. Its IUPAC name is 1-[1-[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-methylpropyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-methylpropyl]cyclobutane-1-carboxylic acid
• PubChem CID: 123705520
• Molecular Formula: C25H28O7
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.20
• IUPAC Name: 1-[1-[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-methylpropyl]cyclobutane-1-carboxylic acid
• SMILES: [2H]C([2H])Oc1ccc(-c2ccc3c(c2)COC3=O)c(OC(C(C)C)C2(C(=O)O)CCC2)c1OC
• InChI: InChI=1S/C25H28O7/c1-14(2)22(25(24(27)28)10-5-11-25)32-20-17(8-9-19(29-3)21(20)30-4)15-6-7-18-16(12-15)13-31-23(18)26/h6-9,12,14,22H,5,10-11,13H2,1-4H3,(H,27,28)/i3D2
• InChIKey: OVMBJINQLDYYDC-SMZGMGDZSA-N
• XLogP: 4.70
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.50
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[1-[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-methylpropyl]cyclobutane-1-carboxylic acid (CID 123705520) is 1-[1-[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-methylpropyl]cyclobutane-1-carboxylic acid.

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

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

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

The InChIKey is OVMBJINQLDYYDC-SMZGMGDZSA-N. The full InChI is InChI=1S/C25H28O7/c1-14(2)22(25(24(27)28)10-5-11-25)32-20-17(8-9-19(29-3)21(20)30-4)15-6-7-18-16(12-15)13-31-23(18)26/h6-9,12,14,22H,5,10-11,13H2,1-4H3,(H,27,28)/i3D2.

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

1-[1-[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-methylpropyl]cyclobutane-1-carboxylic acid has a molecular weight of 442.50 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-methylpropyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 123705520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).