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

C26H33NO6 — CID 67463394

IUPAC[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate
SMILESCOc1ccc(-c2ccc3c(c2)CNC3=O)c(OCC(C)(C)OC(=O)CC(C)(C)C)c1OC
InChIInChI=1S/C26H33NO6/c1-25(2,3)13-21(28)33-26(4,5)15-32-22-18(10-11-20(30-6)23(22)31-7)16-8-9-19-17(12-16)14-27-24(19)29/h8-12H,13-15H2,1-7H3,(H,27,29)
InChIKeyNESPHHPNHLEHHO-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.75
Rot. Bonds8

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

[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate (PubChem CID 67463394) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate
PubChem CID67463394
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Name[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate
SMILESCOc1ccc(-c2ccc3c(c2)CNC3=O)c(OCC(C)(C)OC(=O)CC(C)(C)C)c1OC
InChIInChI=1S/C26H33NO6/c1-25(2,3)13-21(28)33-26(4,5)15-32-22-18(10-11-20(30-6)23(22)31-7)16-8-9-19-17(12-16)14-27-24(19)29/h8-12H,13-15H2,1-7H3,(H,27,29)
InChIKeyNESPHHPNHLEHHO-UHFFFAOYSA-N
XLogP4.75
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate?
The IUPAC name of [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate (CID 67463394) is [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate.
What is the SMILES notation for [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate?
The canonical SMILES for [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate is COc1ccc(-c2ccc3c(c2)CNC3=O)c(OCC(C)(C)OC(=O)CC(C)(C)C)c1OC.
What is the InChIKey of [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate?
The InChIKey is NESPHHPNHLEHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO6/c1-25(2,3)13-21(28)33-26(4,5)15-32-22-18(10-11-20(30-6)23(22)31-7)16-8-9-19-17(12-16)14-27-24(19)29/h8-12H,13-15H2,1-7H3,(H,27,29).
What are the key properties of [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate?
[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate has a molecular weight of 455.55 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 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-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 67463394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).