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

C29H36O6 — CID 67464966

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

cycloheptyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate (PubChem CID 67464966) has the molecular formula C29H36O6 and a molecular weight of 480.60 g/mol. Its IUPAC name is cycloheptyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: cycloheptyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate
• PubChem CID: 67464966
• Molecular Formula: C29H36O6
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.25
• IUPAC Name: cycloheptyl 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)OC2CCCCCC2)c1OC
• InChI: InChI=1S/C29H36O6/c1-29(2,28(31)35-21-9-7-5-6-8-10-21)18-34-26-23(14-16-25(32-3)27(26)33-4)20-11-13-22-19(17-20)12-15-24(22)30/h11,13-14,16-17,21H,5-10,12,15,18H2,1-4H3
• InChIKey: HJFFBXDHCSZJNJ-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.60
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of cycloheptyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate (CID 67464966) is cycloheptyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate.

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

The canonical SMILES for cycloheptyl 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)OC2CCCCCC2)c1OC.

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

The InChIKey is HJFFBXDHCSZJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O6/c1-29(2,28(31)35-21-9-7-5-6-8-10-21)18-34-26-23(14-16-25(32-3)27(26)33-4)20-11-13-22-19(17-20)12-15-24(22)30/h11,13-14,16-17,21H,5-10,12,15,18H2,1-4H3.

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

cycloheptyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate has a molecular weight of 480.60 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cycloheptyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 67464966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).