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

C23H26O6 — CID 67467714

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

methyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate (PubChem CID 67467714) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate
• PubChem CID: 67467714
• Molecular Formula: C23H26O6
• Molecular Weight: 398.46 g/mol
• Exact Mass: 398.17
• IUPAC Name: methyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate
• SMILES: COC(=O)C(C)(C)COc1c(-c2ccc3c(c2)CCC3=O)ccc(OC)c1OC
• InChI: InChI=1S/C23H26O6/c1-23(2,22(25)28-5)13-29-20-17(9-11-19(26-3)21(20)27-4)15-6-8-16-14(12-15)7-10-18(16)24/h6,8-9,11-12H,7,10,13H2,1-5H3
• InChIKey: NUIWCIXZURKGJN-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.46
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate (CID 67467714) is methyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate.

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

The canonical SMILES for methyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1c(-c2ccc3c(c2)CCC3=O)ccc(OC)c1OC.

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

The InChIKey is NUIWCIXZURKGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O6/c1-23(2,22(25)28-5)13-29-20-17(9-11-19(26-3)21(20)27-4)15-6-8-16-14(12-15)7-10-18(16)24/h6,8-9,11-12H,7,10,13H2,1-5H3.

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

methyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate has a molecular weight of 398.46 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 67467714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).