2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione

C22H19NO3 — CID 3613062

IUPAC2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione
SMILESCCCCOc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C22H19NO3/c1-2-3-14-26-17-12-10-16(11-13-17)23-21(24)18-8-4-6-15-7-5-9-19(20(15)18)22(23)25/h4-13H,2-3,14H2,1H3
InChIKeyGCXKNAGBKMUKEL-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.82
Rot. Bonds5

About 2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione

2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 3613062) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione
PubChem CID3613062
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione
SMILESCCCCOc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C22H19NO3/c1-2-3-14-26-17-12-10-16(11-13-17)23-21(24)18-8-4-6-15-7-5-9-19(20(15)18)22(23)25/h4-13H,2-3,14H2,1H3
InChIKeyGCXKNAGBKMUKEL-UHFFFAOYSA-N
XLogP4.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-octoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 4280854
6,13-bis(4-octoxyphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 122373774
(2-butoxy-2-oxoethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 16569952
2-(4-hexoxyphenyl)-5-[2-(4-hexoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 102095160
2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 101452909
3-butoxyphenalen-1-one
CID 158409292
2-[4-(2-hydroxyethoxy)phenyl]benzo[f]isoindole-1,3-dione
CID 176514543
2-propoxybenzo[de]isoquinoline-1,3-dione
CID 20686261
2-(4-aminosulfanylphenyl)benzo[de]isoquinoline-1,3-dione
CID 123241495
[4-(1,3-dioxoisoindol-2-yl)phenyl] 4-(4-methoxyphenoxy)butanoate
CID 19184538
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
1-[2-(4-methoxyphenoxy)ethyl]benzo[cd]indol-2-one
CID 7894088

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione (CID 3613062) is 2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione is CCCCOc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is GCXKNAGBKMUKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-2-3-14-26-17-12-10-16(11-13-17)23-21(24)18-8-4-6-15-7-5-9-19(20(15)18)22(23)25/h4-13H,2-3,14H2,1H3.
What are the key properties of 2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione?
2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 345.40 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 3613062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).