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

C26H31NO6 — CID 67467191

IUPACcyclopentyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2,2-dimethylpropanoate
SMILESCOc1ccc(-c2ccc3c(c2)CNC3=O)c(OCC(C)(C)C(=O)OC2CCCC2)c1OC
InChIInChI=1S/C26H31NO6/c1-26(2,25(29)33-18-7-5-6-8-18)15-32-22-19(11-12-21(30-3)23(22)31-4)16-9-10-20-17(13-16)14-27-24(20)28/h9-13,18H,5-8,14-15H2,1-4H3,(H,27,28)
InChIKeyNVDIZUORTCCJFG-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.51
Rot. Bonds8

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

cyclopentyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2,2-dimethylpropanoate (PubChem CID 67467191) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is cyclopentyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namecyclopentyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2,2-dimethylpropanoate
PubChem CID67467191
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Namecyclopentyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2,2-dimethylpropanoate
SMILESCOc1ccc(-c2ccc3c(c2)CNC3=O)c(OCC(C)(C)C(=O)OC2CCCC2)c1OC
InChIInChI=1S/C26H31NO6/c1-26(2,25(29)33-18-7-5-6-8-18)15-32-22-19(11-12-21(30-3)23(22)31-4)16-9-10-20-17(13-16)14-27-24(20)28/h9-13,18H,5-8,14-15H2,1-4H3,(H,27,28)
InChIKeyNVDIZUORTCCJFG-UHFFFAOYSA-N
XLogP4.51
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2,2-dimethylpropanoate?
The IUPAC name of cyclopentyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2,2-dimethylpropanoate (CID 67467191) is cyclopentyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2,2-dimethylpropanoate.
What is the SMILES notation for cyclopentyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2,2-dimethylpropanoate?
The canonical SMILES for cyclopentyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2,2-dimethylpropanoate is COc1ccc(-c2ccc3c(c2)CNC3=O)c(OCC(C)(C)C(=O)OC2CCCC2)c1OC.
What is the InChIKey of cyclopentyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2,2-dimethylpropanoate?
The InChIKey is NVDIZUORTCCJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO6/c1-26(2,25(29)33-18-7-5-6-8-18)15-32-22-19(11-12-21(30-3)23(22)31-4)16-9-10-20-17(13-16)14-27-24(20)28/h9-13,18H,5-8,14-15H2,1-4H3,(H,27,28).
What are the key properties of cyclopentyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2,2-dimethylpropanoate?
cyclopentyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2,2-dimethylpropanoate has a molecular weight of 453.54 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 67467191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).