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

C20H21NO6 — CID 67462834

IUPAC2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl acetate
SMILESCOc1ccc(-c2ccc3c(c2)CNC3=O)c(OCCOC(C)=O)c1OC
InChIInChI=1S/C20H21NO6/c1-12(22)26-8-9-27-18-15(6-7-17(24-2)19(18)25-3)13-4-5-16-14(10-13)11-21-20(16)23/h4-7,10H,8-9,11H2,1-3H3,(H,21,23)
InChIKeyQLQYLVFPFUABHM-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.56
Rot. Bonds7

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

2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl acetate (PubChem CID 67462834) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl acetate
PubChem CID67462834
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl acetate
SMILESCOc1ccc(-c2ccc3c(c2)CNC3=O)c(OCCOC(C)=O)c1OC
InChIInChI=1S/C20H21NO6/c1-12(22)26-8-9-27-18-15(6-7-17(24-2)19(18)25-3)13-4-5-16-14(10-13)11-21-20(16)23/h4-7,10H,8-9,11H2,1-3H3,(H,21,23)
InChIKeyQLQYLVFPFUABHM-UHFFFAOYSA-N
XLogP2.56
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl 2-methylpropanoate
CID 71279464
cyclopentyl 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]acetate
CID 67466399
3-fluoropropyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropane-1-carboxylate
CID 67466736
[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate
CID 67463394
4-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]-N-methylbenzamide
CID 67468641
4-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide
CID 54576946
5-[2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-3,4-dimethoxyphenyl]-2,3-dihydroisoindol-1-one
CID 54576943
2-[2-methoxy-3-methyl-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl cyclohexanecarboxylate
CID 118964931
7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-6,6-dimethylheptanoic acid
CID 123239475
[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropyl] 2-methylbutanoate
CID 67464954
cyclopentyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2,2-dimethylpropanoate
CID 67467191
[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] cyclopentanecarboxylate
CID 71279901

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl acetate?
The IUPAC name of 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl acetate (CID 67462834) is 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl acetate.
What is the SMILES notation for 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl acetate?
The canonical SMILES for 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl acetate is COc1ccc(-c2ccc3c(c2)CNC3=O)c(OCCOC(C)=O)c1OC.
What is the InChIKey of 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl acetate?
The InChIKey is QLQYLVFPFUABHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-12(22)26-8-9-27-18-15(6-7-17(24-2)19(18)25-3)13-4-5-16-14(10-13)11-21-20(16)23/h4-7,10H,8-9,11H2,1-3H3,(H,21,23).
What are the key properties of 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl acetate?
2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl acetate has a molecular weight of 371.39 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl acetate is sourced from PubChem (CID 67462834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).