6-benzoyl-2-(2-ethylhexyl)-7-(2-hydroxybenzoyl)benzo[de]isoquinoline-1,3-dione

C34H31NO5 — CID 137492222

IUPAC6-benzoyl-2-(2-ethylhexyl)-7-(2-hydroxybenzoyl)benzo[de]isoquinoline-1,3-dione
SMILESCCCCC(CC)CN1C(=O)c2ccc(C(=O)c3ccccc3)c3c(C(=O)c4ccccc4O)ccc(c23)C1=O
InChIInChI=1S/C34H31NO5/c1-3-5-11-21(4-2)20-35-33(39)26-18-16-24(31(37)22-12-7-6-8-13-22)29-25(17-19-27(30(26)29)34(35)40)32(38)23-14-9-10-15-28(23)36/h6-10,12-19,21,36H,3-5,11,20H2,1-2H3
InChIKeyOLWYTQNEESAUQK-UHFFFAOYSA-N
MW533.62 g/mol
LogP6.82
Rot. Bonds10

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

6-benzoyl-2-(2-ethylhexyl)-7-(2-hydroxybenzoyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 137492222) has the molecular formula C34H31NO5 and a molecular weight of 533.62 g/mol. Its IUPAC name is 6-benzoyl-2-(2-ethylhexyl)-7-(2-hydroxybenzoyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-benzoyl-2-(2-ethylhexyl)-7-(2-hydroxybenzoyl)benzo[de]isoquinoline-1,3-dione
PubChem CID137492222
Molecular FormulaC34H31NO5
Molecular Weight533.62 g/mol
Exact Mass533.22
IUPAC Name6-benzoyl-2-(2-ethylhexyl)-7-(2-hydroxybenzoyl)benzo[de]isoquinoline-1,3-dione
SMILESCCCCC(CC)CN1C(=O)c2ccc(C(=O)c3ccccc3)c3c(C(=O)c4ccccc4O)ccc(c23)C1=O
InChIInChI=1S/C34H31NO5/c1-3-5-11-21(4-2)20-35-33(39)26-18-16-24(31(37)22-12-7-6-8-13-22)29-25(17-19-27(30(26)29)34(35)40)32(38)23-14-9-10-15-28(23)36/h6-10,12-19,21,36H,3-5,11,20H2,1-2H3
InChIKeyOLWYTQNEESAUQK-UHFFFAOYSA-N
XLogP6.82
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-benzoyl-2-(2-ethylhexyl)-7-(2-hydroxybenzoyl)benzo[de]isoquinoline-1,3-dione with MolForge

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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
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
2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione
CID 157287985
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
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
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
[4-(2-ethylhexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 17353
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
2-(2-ethylhexyl)-6-octoxy-7-phenylbenzo[de]isoquinoline-1,3-dione
CID 137492216
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
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

Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-2-(2-ethylhexyl)-7-(2-hydroxybenzoyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-benzoyl-2-(2-ethylhexyl)-7-(2-hydroxybenzoyl)benzo[de]isoquinoline-1,3-dione (CID 137492222) is 6-benzoyl-2-(2-ethylhexyl)-7-(2-hydroxybenzoyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-benzoyl-2-(2-ethylhexyl)-7-(2-hydroxybenzoyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-benzoyl-2-(2-ethylhexyl)-7-(2-hydroxybenzoyl)benzo[de]isoquinoline-1,3-dione is CCCCC(CC)CN1C(=O)c2ccc(C(=O)c3ccccc3)c3c(C(=O)c4ccccc4O)ccc(c23)C1=O.
What is the InChIKey of 6-benzoyl-2-(2-ethylhexyl)-7-(2-hydroxybenzoyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is OLWYTQNEESAUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO5/c1-3-5-11-21(4-2)20-35-33(39)26-18-16-24(31(37)22-12-7-6-8-13-22)29-25(17-19-27(30(26)29)34(35)40)32(38)23-14-9-10-15-28(23)36/h6-10,12-19,21,36H,3-5,11,20H2,1-2H3.
What are the key properties of 6-benzoyl-2-(2-ethylhexyl)-7-(2-hydroxybenzoyl)benzo[de]isoquinoline-1,3-dione?
6-benzoyl-2-(2-ethylhexyl)-7-(2-hydroxybenzoyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 533.62 g/mol, XLogP of 6.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-2-(2-ethylhexyl)-7-(2-hydroxybenzoyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 137492222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).