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

C26H32O6 — CID 67463071

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

2-methylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate (PubChem CID 67463071) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is 2-methylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 2-methylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate
• PubChem CID: 67463071
• Molecular Formula: C26H32O6
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.22
• IUPAC Name: 2-methylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate
• SMILES: COc1ccc(-c2ccc3c(c2)CCC3=O)c(OCC(C)(C)C(=O)OCC(C)C)c1OC
• InChI: InChI=1S/C26H32O6/c1-16(2)14-31-25(28)26(3,4)15-32-23-20(10-12-22(29-5)24(23)30-6)18-7-9-19-17(13-18)8-11-21(19)27/h7,9-10,12-13,16H,8,11,14-15H2,1-6H3
• InChIKey: BTOPGCPVWGYLDC-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate (CID 67463071) is 2-methylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate.

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

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

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

The InChIKey is BTOPGCPVWGYLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O6/c1-16(2)14-31-25(28)26(3,4)15-32-23-20(10-12-22(29-5)24(23)30-6)18-7-9-19-17(13-18)8-11-21(19)27/h7,9-10,12-13,16H,8,11,14-15H2,1-6H3.

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

2-methylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate has a molecular weight of 440.54 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 67463071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).