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

C26H27NO3 — CID 4280854

IUPAC2-(4-octoxyphenyl)benzo[de]isoquinoline-1,3-dione
SMILESCCCCCCCCOc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C26H27NO3/c1-2-3-4-5-6-7-18-30-21-16-14-20(15-17-21)27-25(28)22-12-8-10-19-11-9-13-23(24(19)22)26(27)29/h8-17H,2-7,18H2,1H3
InChIKeyIULCROMGPXOVEZ-UHFFFAOYSA-N
MW401.51 g/mol
LogP6.38
Rot. Bonds9

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

2-(4-octoxyphenyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 4280854) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-(4-octoxyphenyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(4-octoxyphenyl)benzo[de]isoquinoline-1,3-dione
PubChem CID4280854
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name2-(4-octoxyphenyl)benzo[de]isoquinoline-1,3-dione
SMILESCCCCCCCCOc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C26H27NO3/c1-2-3-4-5-6-7-18-30-21-16-14-20(15-17-21)27-25(28)22-12-8-10-19-11-9-13-23(24(19)22)26(27)29/h8-17H,2-7,18H2,1H3
InChIKeyIULCROMGPXOVEZ-UHFFFAOYSA-N
XLogP6.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 56.38
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-butoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 3613062
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-(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
(2-butoxy-2-oxoethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 16569952
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157
3-butoxyphenalen-1-one
CID 158409292
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-(4-dodecylphenyl)benzo[f]isoindole-1,3-dione
CID 101031398
pentyl (2S)-2-[4-(1,3-dioxoisoindol-2-yl)phenoxy]propanoate
CID 7672790
2-[4-(2-hydroxyethoxy)phenyl]benzo[f]isoindole-1,3-dione
CID 176514543

Frequently Asked Questions

What is the IUPAC name of 2-(4-octoxyphenyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(4-octoxyphenyl)benzo[de]isoquinoline-1,3-dione (CID 4280854) is 2-(4-octoxyphenyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(4-octoxyphenyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(4-octoxyphenyl)benzo[de]isoquinoline-1,3-dione is CCCCCCCCOc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of 2-(4-octoxyphenyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is IULCROMGPXOVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-2-3-4-5-6-7-18-30-21-16-14-20(15-17-21)27-25(28)22-12-8-10-19-11-9-13-23(24(19)22)26(27)29/h8-17H,2-7,18H2,1H3.
What are the key properties of 2-(4-octoxyphenyl)benzo[de]isoquinoline-1,3-dione?
2-(4-octoxyphenyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 401.51 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octoxyphenyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 4280854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).