2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione

C22H27NO2 — CID 157287985

IUPAC2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione
SMILESCCCCC(CC)CN1C(=O)c2ccc(C)c3c(C)ccc(c23)C1=O
InChIInChI=1S/C22H27NO2/c1-5-7-8-16(6-2)13-23-21(24)17-11-9-14(3)19-15(4)10-12-18(20(17)19)22(23)25/h9-12,16H,5-8,13H2,1-4H3
InChIKeyGZYLILHDILNXAD-UHFFFAOYSA-N
MW337.46 g/mol
LogP5.27
Rot. Bonds6

About 2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione

2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione (PubChem CID 157287985) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione
PubChem CID157287985
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione
SMILESCCCCC(CC)CN1C(=O)c2ccc(C)c3c(C)ccc(c23)C1=O
InChIInChI=1S/C22H27NO2/c1-5-7-8-16(6-2)13-23-21(24)17-11-9-14(3)19-15(4)10-12-18(20(17)19)22(23)25/h9-12,16H,5-8,13H2,1-4H3
InChIKeyGZYLILHDILNXAD-UHFFFAOYSA-N
XLogP5.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,13-bis(2-ethylhexyl)-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 16717830
7,22-bis(2-ethylhexyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 58212311
6-(2-ethylhexyl)-13-[3-[13-(2-ethylhexyl)-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]phenyl]-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 132938430
6-(2-ethylhexyl)-13-(2-methylbutyl)-7,14-bis(sulfanylidene)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,12-dione;6-(2-ethylhexyl)-13-(2-methylbutyl)-14-sulfanylidene-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12-trione
CID 123611859
5-(2-ethylhexyl)furo[3,4-c]pyrrole-4,6-dione
CID 102293952
2-(2-ethylhexyl)-6-sulfanylbenzo[de]isoquinoline-1,3-dione
CID 126632900
11,14,22,26-tetrachloro-7,18-bis(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 59194256
7,18-bis(2-ethylhexyl)-11,22-diisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 130332709
7,18-bis(2-ethylhexyl)-11,22-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 122395305
2-(2-ethylhexyl)-6-(2-ethylhexylamino)benzo[de]isoquinoline-1,3-dione
CID 54531572
2-[13-(2-ethylhexyl)-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]benzoic acid
CID 102432935
9,16-bis(2-ethylhexyl)-4-[2,3,4,5,6-pentakis[9,16-bis(2-ethylhexyl)-8,10,15,17-tetraoxo-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaen-4-yl]phenyl]-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaene-8,10,15,17-tetrone
CID 177498098

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione (CID 157287985) is 2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione is CCCCC(CC)CN1C(=O)c2ccc(C)c3c(C)ccc(c23)C1=O.
What is the InChIKey of 2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is GZYLILHDILNXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-5-7-8-16(6-2)13-23-21(24)17-11-9-14(3)19-15(4)10-12-18(20(17)19)22(23)25/h9-12,16H,5-8,13H2,1-4H3.
What are the key properties of 2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione?
2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 337.46 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 157287985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).