[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate

C27H34O6 — CID 71278444

About [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate

[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate (PubChem CID 71278444) has the molecular formula C27H34O6 and a molecular weight of 454.56 g/mol. Its IUPAC name is [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate
• PubChem CID: 71278444
• Molecular Formula: C27H34O6
• Molecular Weight: 454.56 g/mol
• Exact Mass: 454.24
• IUPAC Name: [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate
• SMILES: COc1ccc(-c2ccc3c(c2)CCC3=O)c(OCC(C)(C)OC(=O)CC(C)(C)C)c1OC
• InChI: InChI=1S/C27H34O6/c1-26(2,3)15-23(29)33-27(4,5)16-32-24-20(11-13-22(30-6)25(24)31-7)18-8-10-19-17(14-18)9-12-21(19)28/h8,10-11,13-14H,9,12,15-16H2,1-7H3
• InChIKey: GSFUQJDARIDUJR-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.56
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate?

The IUPAC name of [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate (CID 71278444) is [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate.

What is the SMILES notation for [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate?

The canonical SMILES for [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate is COc1ccc(-c2ccc3c(c2)CCC3=O)c(OCC(C)(C)OC(=O)CC(C)(C)C)c1OC.

What is the InChIKey of [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate?

The InChIKey is GSFUQJDARIDUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O6/c1-26(2,3)15-23(29)33-27(4,5)16-32-24-20(11-13-22(30-6)25(24)31-7)18-8-10-19-17(14-18)9-12-21(19)28/h8,10-11,13-14H,9,12,15-16H2,1-7H3.

What are the key properties of [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate?

[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate has a molecular weight of 454.56 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 71278444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).