[2-oxo-2-(prop-2-enylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate

C24H18N2O5 — CID 2593572

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
SMILESC=CCNC(=O)COC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C24H18N2O5/c1-2-13-25-20(27)14-31-24(30)16-9-11-17(12-10-16)26-22(28)18-7-3-5-15-6-4-8-19(21(15)18)23(26)29/h2-12H,1,13-14H2,(H,25,27)
InChIKeyHRBGOEGXNDKING-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.10
Rot. Bonds6

About [2-oxo-2-(prop-2-enylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate

[2-oxo-2-(prop-2-enylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate (PubChem CID 2593572) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
PubChem CID2593572
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
SMILESC=CCNC(=O)COC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C24H18N2O5/c1-2-13-25-20(27)14-31-24(30)16-9-11-17(12-10-16)26-22(28)18-7-3-5-15-6-4-8-19(21(15)18)23(26)29/h2-12H,1,13-14H2,(H,25,27)
InChIKeyHRBGOEGXNDKING-UHFFFAOYSA-N
XLogP3.10
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 1341941
(2-butoxy-2-oxoethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 16569952
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2447871
4-(1,3-dioxoisoindol-2-yl)-N-prop-2-enylbenzamide
CID 2254820
(2-benzamido-2-oxoethyl) 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 42969272
[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 18074325
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 34512063
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 46827770
[2-oxo-2-(prop-2-enylamino)ethyl] 4-phenylmethoxybenzoate
CID 2607556
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 16500624
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 55305376
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 16500646

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate (CID 2593572) is [2-oxo-2-(prop-2-enylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate is C=CCNC(=O)COC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The InChIKey is HRBGOEGXNDKING-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5/c1-2-13-25-20(27)14-31-24(30)16-9-11-17(12-10-16)26-22(28)18-7-3-5-15-6-4-8-19(21(15)18)23(26)29/h2-12H,1,13-14H2,(H,25,27).
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
[2-oxo-2-(prop-2-enylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate has a molecular weight of 414.42 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate is sourced from PubChem (CID 2593572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).