2-ethoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate

C21H21NO6 — CID 24518441

IUPAC2-ethoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
SMILESCCOCCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC
InChIInChI=1S/C21H21NO6/c1-3-27-10-11-28-21(25)17-12-14(8-9-18(17)26-2)13-22-19(23)15-6-4-5-7-16(15)20(22)24/h4-9,12H,3,10-11,13H2,1-2H3
InChIKeyPEKZWFXIVBVZRH-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.68
Rot. Bonds8

About 2-ethoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate

2-ethoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate (PubChem CID 24518441) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-ethoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate.

Molecular Properties

Compound Name2-ethoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
PubChem CID24518441
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name2-ethoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
SMILESCCOCCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC
InChIInChI=1S/C21H21NO6/c1-3-27-10-11-28-21(25)17-12-14(8-9-18(17)26-2)13-22-19(23)15-6-4-5-7-16(15)20(22)24/h4-9,12H,3,10-11,13H2,1-2H3
InChIKeyPEKZWFXIVBVZRH-UHFFFAOYSA-N
XLogP2.68
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 46541751
2-methylprop-2-enyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 18098564
[2-(2-methoxyphenyl)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 35874107
(2-oxo-2-propan-2-yloxyethyl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 27026924
[2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 2667813
(2-cyanophenyl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 3379402
[2-(3-fluoroanilino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 2667788
ethyl 2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-(2-methoxyethyl)amino]acetate
CID 55726676
(1-methoxy-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 16569725
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 7916782
N-benzyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzamide
CID 7945607
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 2667928

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
The IUPAC name of 2-ethoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate (CID 24518441) is 2-ethoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate.
What is the SMILES notation for 2-ethoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
The canonical SMILES for 2-ethoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate is CCOCCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC.
What is the InChIKey of 2-ethoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
The InChIKey is PEKZWFXIVBVZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-3-27-10-11-28-21(25)17-12-14(8-9-18(17)26-2)13-22-19(23)15-6-4-5-7-16(15)20(22)24/h4-9,12H,3,10-11,13H2,1-2H3.
What are the key properties of 2-ethoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
2-ethoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate has a molecular weight of 383.40 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate is sourced from PubChem (CID 24518441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).