[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-3-methylbutyl] prop-2-enoate

C20H19NO4 — CID 59769103

IUPAC[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-3-methylbutyl] prop-2-enoate
SMILESC=CC(=O)OCC(C(C)C)N1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C20H19NO4/c1-4-17(22)25-11-16(12(2)3)21-19(23)14-9-5-7-13-8-6-10-15(18(13)14)20(21)24/h4-10,12,16H,1,11H2,2-3H3
InChIKeyDREIVTGOSXBBPY-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.19
Rot. Bonds5

About [2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-3-methylbutyl] prop-2-enoate

[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-3-methylbutyl] prop-2-enoate (PubChem CID 59769103) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is [2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-3-methylbutyl] prop-2-enoate.

Molecular Properties

Compound Name[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-3-methylbutyl] prop-2-enoate
PubChem CID59769103
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-3-methylbutyl] prop-2-enoate
SMILESC=CC(=O)OCC(C(C)C)N1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C20H19NO4/c1-4-17(22)25-11-16(12(2)3)21-19(23)14-9-5-7-13-8-6-10-15(18(13)14)20(21)24/h4-10,12,16H,1,11H2,2-3H3
InChIKeyDREIVTGOSXBBPY-UHFFFAOYSA-N
XLogP3.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(5,7,12,14-tetraoxo-13-pentan-3-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)butyl prop-2-enoate
CID 118176349
2-[(2S)-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutoxy]-3-methylbutan-2-yl]isoindole-1,3-dione
CID 10388968
tetrakis((2R)-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-3,3-dimethylbutanoate);bis(rhodium(2+))
CID 172907659
2-(1-hydroperoxy-2-methoxyethyl)benzo[de]isoquinoline-1,3-dione
CID 87118101
2-(1-aminopentan-3-yl)benzo[de]isoquinoline-1,3-dione
CID 62651428
(2R)-2-(2-oxobenzo[cd]indol-1-yl)propanamide
CID 7473479
anthracene-9,10-dione;ethyl prop-2-enoate
CID 70637632
(3R)-3-(1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid
CID 46895638
[5,7,12,14-tetraoxo-13-(prop-2-enoyloxymethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl prop-2-enoate
CID 130410591
2-(1,1-dihydroxy-3,3-dimethylbutan-2-yl)benzo[de]isoquinoline-1,3-dione;bis(rhodium)
CID 134846701
carbanide;2-[(2S)-1,1-dihydroxy-3,3-dimethylbutan-2-yl]benzo[de]isoquinoline-1,3-dione;bis(rhodium(3+))
CID 134939326
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-3-methylbutyl] prop-2-enoate?
The IUPAC name of [2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-3-methylbutyl] prop-2-enoate (CID 59769103) is [2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-3-methylbutyl] prop-2-enoate.
What is the SMILES notation for [2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-3-methylbutyl] prop-2-enoate?
The canonical SMILES for [2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-3-methylbutyl] prop-2-enoate is C=CC(=O)OCC(C(C)C)N1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of [2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-3-methylbutyl] prop-2-enoate?
The InChIKey is DREIVTGOSXBBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-4-17(22)25-11-16(12(2)3)21-19(23)14-9-5-7-13-8-6-10-15(18(13)14)20(21)24/h4-10,12,16H,1,11H2,2-3H3.
What are the key properties of [2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-3-methylbutyl] prop-2-enoate?
[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-3-methylbutyl] prop-2-enoate has a molecular weight of 337.38 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-3-methylbutyl] prop-2-enoate is sourced from PubChem (CID 59769103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).