propan-2-yl 3-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2,2-dimethylpropanoate

C24H28O7 — CID 87410261

About propan-2-yl 3-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2,2-dimethylpropanoate

propan-2-yl 3-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2,2-dimethylpropanoate (PubChem CID 87410261) has the molecular formula C24H28O7 and a molecular weight of 430.49 g/mol. Its IUPAC name is propan-2-yl 3-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2,2-dimethylpropanoate
• PubChem CID: 87410261
• Molecular Formula: C24H28O7
• Molecular Weight: 430.49 g/mol
• Exact Mass: 430.20
• IUPAC Name: propan-2-yl 3-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2,2-dimethylpropanoate
• SMILES: [2H]C([2H])Oc1c(OC)ccc(-c2ccc3c(c2)COC3=O)c1OCC(C)(C)C(=O)OC(C)C
• InChI: InChI=1S/C24H28O7/c1-14(2)31-23(26)24(3,4)13-30-20-17(9-10-19(27-5)21(20)28-6)15-7-8-18-16(11-15)12-29-22(18)25/h7-11,14H,12-13H2,1-6H3/i6D2
• InChIKey: KUZDUIZHZDRAGC-NCYHJHSESA-N
• XLogP: 4.40
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.49
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2,2-dimethylpropanoate?

The IUPAC name of propan-2-yl 3-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2,2-dimethylpropanoate (CID 87410261) is propan-2-yl 3-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2,2-dimethylpropanoate.

What is the SMILES notation for propan-2-yl 3-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2,2-dimethylpropanoate?

The canonical SMILES for propan-2-yl 3-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2,2-dimethylpropanoate is [2H]C([2H])Oc1c(OC)ccc(-c2ccc3c(c2)COC3=O)c1OCC(C)(C)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 3-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2,2-dimethylpropanoate?

The InChIKey is KUZDUIZHZDRAGC-NCYHJHSESA-N. The full InChI is InChI=1S/C24H28O7/c1-14(2)31-23(26)24(3,4)13-30-20-17(9-10-19(27-5)21(20)28-6)15-7-8-18-16(11-15)12-29-22(18)25/h7-11,14H,12-13H2,1-6H3/i6D2.

What are the key properties of propan-2-yl 3-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2,2-dimethylpropanoate?

propan-2-yl 3-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2,2-dimethylpropanoate has a molecular weight of 430.49 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 87410261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).