(2-butoxy-2-oxoethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate

C25H21NO6 — CID 16569952

IUPAC(2-butoxy-2-oxoethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
SMILESCCCCOC(=O)COC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C25H21NO6/c1-2-3-14-31-21(27)15-32-25(30)17-10-12-18(13-11-17)26-23(28)19-8-4-6-16-7-5-9-20(22(16)19)24(26)29/h4-13H,2-3,14-15H2,1H3
InChIKeyGENSLHWYYRFDKW-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.14
Rot. Bonds7

About (2-butoxy-2-oxoethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate

(2-butoxy-2-oxoethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate (PubChem CID 16569952) has the molecular formula C25H21NO6 and a molecular weight of 431.44 g/mol. Its IUPAC name is (2-butoxy-2-oxoethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate.

Molecular Properties

Compound Name(2-butoxy-2-oxoethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
PubChem CID16569952
Molecular FormulaC25H21NO6
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name(2-butoxy-2-oxoethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
SMILESCCCCOC(=O)COC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C25H21NO6/c1-2-3-14-31-21(27)15-32-25(30)17-10-12-18(13-11-17)26-23(28)19-8-4-6-16-7-5-9-20(22(16)19)24(26)29/h4-13H,2-3,14-15H2,1H3
InChIKeyGENSLHWYYRFDKW-UHFFFAOYSA-N
XLogP4.14
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-butoxy-2-oxoethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate with MolForge

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Related Compounds

butyl 4-[13-(4-butoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate
CID 3119628
2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 3613062
2-(4-octoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 4280854
[2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 1341941
[2-oxo-2-(prop-2-enylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 2593572
butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
CID 3094522
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 46827770
pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
CID 5056605
butyl 2-naphthalen-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 3099109
(2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16569951
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
[2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332079

Frequently Asked Questions

What is the IUPAC name of (2-butoxy-2-oxoethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The IUPAC name of (2-butoxy-2-oxoethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate (CID 16569952) is (2-butoxy-2-oxoethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate.
What is the SMILES notation for (2-butoxy-2-oxoethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The canonical SMILES for (2-butoxy-2-oxoethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate is CCCCOC(=O)COC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of (2-butoxy-2-oxoethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The InChIKey is GENSLHWYYRFDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6/c1-2-3-14-31-21(27)15-32-25(30)17-10-12-18(13-11-17)26-23(28)19-8-4-6-16-7-5-9-20(22(16)19)24(26)29/h4-13H,2-3,14-15H2,1H3.
What are the key properties of (2-butoxy-2-oxoethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
(2-butoxy-2-oxoethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate has a molecular weight of 431.44 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxy-2-oxoethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate is sourced from PubChem (CID 16569952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).