[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate

C22H19N3O8 — CID 46788945

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19N3O8/c1-12(25-19(27)14-4-2-3-5-15(14)20(25)28)21(29)33-11-18(26)24-22(30)23-13-6-7-16-17(10-13)32-9-8-31-16/h2-7,10,12H,8-9,11H2,1H3,(H2,23,24,26,30)
InChIKeyYHFRXUAWHTVSGV-UHFFFAOYSA-N
MW453.41 g/mol
LogP1.33
Rot. Bonds5

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 46788945) has the molecular formula C22H19N3O8 and a molecular weight of 453.41 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID46788945
Molecular FormulaC22H19N3O8
Molecular Weight453.41 g/mol
Exact Mass453.12
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19N3O8/c1-12(25-19(27)14-4-2-3-5-15(14)20(25)28)21(29)33-11-18(26)24-22(30)23-13-6-7-16-17(10-13)32-9-8-31-16/h2-7,10,12H,8-9,11H2,1H3,(H2,23,24,26,30)
InChIKeyYHFRXUAWHTVSGV-UHFFFAOYSA-N
XLogP1.33
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate with MolForge

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

Launch Full Analysis

Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3119946
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926434
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 42898307
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 16591598
[2-oxo-2-(4-phenoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2346308
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 41382461
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 41071000
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 4885143
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927812
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584668
[2-(4-tert-butylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2453898
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate
CID 2555712

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate (CID 46788945) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate is CC(C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is YHFRXUAWHTVSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O8/c1-12(25-19(27)14-4-2-3-5-15(14)20(25)28)21(29)33-11-18(26)24-22(30)23-13-6-7-16-17(10-13)32-9-8-31-16/h2-7,10,12H,8-9,11H2,1H3,(H2,23,24,26,30).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 453.41 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 46788945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).