6-cyclohexyloxy-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione

C26H33NO3 — CID 137492160

IUPAC6-cyclohexyloxy-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione
SMILESCCCCC(CC)CN1C(=O)c2cccc3c(OC4CCCCC4)ccc(c23)C1=O
InChIInChI=1S/C26H33NO3/c1-3-5-10-18(4-2)17-27-25(28)21-14-9-13-20-23(30-19-11-7-6-8-12-19)16-15-22(24(20)21)26(27)29/h9,13-16,18-19H,3-8,10-12,17H2,1-2H3
InChIKeyLOCNFLFPKKYDLQ-UHFFFAOYSA-N
MW407.55 g/mol
LogP6.36
Rot. Bonds8

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

6-cyclohexyloxy-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 137492160) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is 6-cyclohexyloxy-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-cyclohexyloxy-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione
PubChem CID137492160
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name6-cyclohexyloxy-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione
SMILESCCCCC(CC)CN1C(=O)c2cccc3c(OC4CCCCC4)ccc(c23)C1=O
InChIInChI=1S/C26H33NO3/c1-3-5-10-18(4-2)17-27-25(28)21-14-9-13-20-23(30-19-11-7-6-8-12-19)16-15-22(24(20)21)26(27)29/h9,13-16,18-19H,3-8,10-12,17H2,1-2H3
InChIKeyLOCNFLFPKKYDLQ-UHFFFAOYSA-N
XLogP6.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

2-(2-ethylhexyl)-6-sulfanylbenzo[de]isoquinoline-1,3-dione
CID 126632900
6-(3-dipropylphosphanylpropoxy)-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione
CID 166983302
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-cyclohexyl-6-cyclohexyloxybenzo[de]isoquinoline-1,3-dione
CID 137483930
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
2-(2-ethylhexyl)-6-(2-ethylhexylamino)benzo[de]isoquinoline-1,3-dione
CID 54531572
2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione
CID 157287985
(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl prop-2-enoate
CID 11545357
6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate
CID 11662663
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
2-(2-ethylhexyl)-6-octoxy-7-phenylbenzo[de]isoquinoline-1,3-dione
CID 137492216
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

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyloxy-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-cyclohexyloxy-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione (CID 137492160) is 6-cyclohexyloxy-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-cyclohexyloxy-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-cyclohexyloxy-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione is CCCCC(CC)CN1C(=O)c2cccc3c(OC4CCCCC4)ccc(c23)C1=O.
What is the InChIKey of 6-cyclohexyloxy-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is LOCNFLFPKKYDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO3/c1-3-5-10-18(4-2)17-27-25(28)21-14-9-13-20-23(30-19-11-7-6-8-12-19)16-15-22(24(20)21)26(27)29/h9,13-16,18-19H,3-8,10-12,17H2,1-2H3.
What are the key properties of 6-cyclohexyloxy-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione?
6-cyclohexyloxy-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 407.55 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyloxy-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 137492160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).