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

C28H34O6 — CID 71278437

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

[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] cyclohexanecarboxylate (PubChem CID 71278437) has the molecular formula C28H34O6 and a molecular weight of 466.57 g/mol. Its IUPAC name is [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] cyclohexanecarboxylate.

Molecular Properties

• Compound Name: [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] cyclohexanecarboxylate
• PubChem CID: 71278437
• Molecular Formula: C28H34O6
• Molecular Weight: 466.57 g/mol
• Exact Mass: 466.24
• IUPAC Name: [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] cyclohexanecarboxylate
• SMILES: COc1ccc(-c2ccc3c(c2)CCC3=O)c(OCC(C)(C)OC(=O)C2CCCCC2)c1OC
• InChI: InChI=1S/C28H34O6/c1-28(2,34-27(30)18-8-6-5-7-9-18)17-33-25-22(13-15-24(31-3)26(25)32-4)20-10-12-21-19(16-20)11-14-23(21)29/h10,12-13,15-16,18H,5-9,11,14,17H2,1-4H3
• InChIKey: NPWIZJJYSWEDDD-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.57
LogP ≤ 5	5.78
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] cyclohexanecarboxylate?

The IUPAC name of [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] cyclohexanecarboxylate (CID 71278437) is [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] cyclohexanecarboxylate.

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

The canonical SMILES for [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] cyclohexanecarboxylate is COc1ccc(-c2ccc3c(c2)CCC3=O)c(OCC(C)(C)OC(=O)C2CCCCC2)c1OC.

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

The InChIKey is NPWIZJJYSWEDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O6/c1-28(2,34-27(30)18-8-6-5-7-9-18)17-33-25-22(13-15-24(31-3)26(25)32-4)20-10-12-21-19(16-20)11-14-23(21)29/h10,12-13,15-16,18H,5-9,11,14,17H2,1-4H3.

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

[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] cyclohexanecarboxylate has a molecular weight of 466.57 g/mol, XLogP of 5.78, 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] cyclohexanecarboxylate is sourced from PubChem (CID 71278437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).