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

C27H22N2O7 — CID 16591605

IUPAC[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C27H22N2O7/c30-24(28-12-11-17-5-10-22-23(15-17)35-14-13-34-22)16-36-27(33)18-6-8-19(9-7-18)29-25(31)20-3-1-2-4-21(20)26(29)32/h1-10,15H,11-14,16H2,(H,28,30)
InChIKeyVGDRVYOPUNQBJP-UHFFFAOYSA-N
MW486.48 g/mol
LogP2.77
Rot. Bonds7

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

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 16591605) has the molecular formula C27H22N2O7 and a molecular weight of 486.48 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID16591605
Molecular FormulaC27H22N2O7
Molecular Weight486.48 g/mol
Exact Mass486.14
IUPAC Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C27H22N2O7/c30-24(28-12-11-17-5-10-22-23(15-17)35-14-13-34-22)16-36-27(33)18-6-8-19(9-7-18)29-25(31)20-3-1-2-4-21(20)26(29)32/h1-10,15H,11-14,16H2,(H,28,30)
InChIKeyVGDRVYOPUNQBJP-UHFFFAOYSA-N
XLogP2.77
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 16595785
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-phenoxybenzoate
CID 16595936
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-benzamidobenzoate
CID 16601012
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 16596155
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 16601451
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2447871
(2-benzamido-2-oxoethyl) 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 42969272
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 24593426
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 16595620
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16592378
2-(4-benzoylphenoxy)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 7761229

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate (CID 16591605) is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate is O=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is VGDRVYOPUNQBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O7/c30-24(28-12-11-17-5-10-22-23(15-17)35-14-13-34-22)16-36-27(33)18-6-8-19(9-7-18)29-25(31)20-3-1-2-4-21(20)26(29)32/h1-10,15H,11-14,16H2,(H,28,30).
What are the key properties of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 486.48 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 16591605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).