[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate

C21H20N2O8 — CID 32690095

IUPAC[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc(OC)c1OC
InChIInChI=1S/C21H20N2O8/c1-23-19(25)13-6-5-12(9-14(13)20(23)26)22-17(24)10-31-21(27)11-7-15(28-2)18(30-4)16(8-11)29-3/h5-9H,10H2,1-4H3,(H,22,24)
InChIKeySPXSFNJTMPPARV-UHFFFAOYSA-N
MW428.40 g/mol
LogP1.73
Rot. Bonds7

About [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate (PubChem CID 32690095) has the molecular formula C21H20N2O8 and a molecular weight of 428.40 g/mol. Its IUPAC name is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
PubChem CID32690095
Molecular FormulaC21H20N2O8
Molecular Weight428.40 g/mol
Exact Mass428.12
IUPAC Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc(OC)c1OC
InChIInChI=1S/C21H20N2O8/c1-23-19(25)13-6-5-12(9-14(13)20(23)26)22-17(24)10-31-21(27)11-7-15(28-2)18(30-4)16(8-11)29-3/h5-9H,10H2,1-4H3,(H,22,24)
InChIKeySPXSFNJTMPPARV-UHFFFAOYSA-N
XLogP1.73
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 32744629
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 55378904
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
CID 55378555
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55377310
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 55379667
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201449
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510628
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate
CID 8013526
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 32684656
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
CID 55378858
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 55393518

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate (CID 32690095) is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc(OC)c1OC.
What is the InChIKey of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The InChIKey is SPXSFNJTMPPARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O8/c1-23-19(25)13-6-5-12(9-14(13)20(23)26)22-17(24)10-31-21(27)11-7-15(28-2)18(30-4)16(8-11)29-3/h5-9H,10H2,1-4H3,(H,22,24).
What are the key properties of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate?
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate has a molecular weight of 428.40 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 32690095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).