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

C29H42NO3P — CID 166983302

IUPAC6-(3-dipropylphosphanylpropoxy)-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione
SMILESCCCCC(CC)CN1C(=O)c2cccc3c(OCCCP(CCC)CCC)ccc(c23)C1=O
InChIInChI=1S/C29H42NO3P/c1-5-9-12-22(8-4)21-30-28(31)24-14-10-13-23-26(16-15-25(27(23)24)29(30)32)33-17-11-20-34(18-6-2)19-7-3/h10,13-16,22H,5-9,11-12,17-21H2,1-4H3
InChIKeyWQVNBQIDHCDAFK-UHFFFAOYSA-N
MW483.63 g/mol
LogP7.72
Rot. Bonds15

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

6-(3-dipropylphosphanylpropoxy)-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 166983302) has the molecular formula C29H42NO3P and a molecular weight of 483.63 g/mol. Its IUPAC name is 6-(3-dipropylphosphanylpropoxy)-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(3-dipropylphosphanylpropoxy)-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione
PubChem CID166983302
Molecular FormulaC29H42NO3P
Molecular Weight483.63 g/mol
Exact Mass483.29
IUPAC Name6-(3-dipropylphosphanylpropoxy)-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione
SMILESCCCCC(CC)CN1C(=O)c2cccc3c(OCCCP(CCC)CCC)ccc(c23)C1=O
InChIInChI=1S/C29H42NO3P/c1-5-9-12-22(8-4)21-30-28(31)24-14-10-13-23-26(16-15-25(27(23)24)29(30)32)33-17-11-20-34(18-6-2)19-7-3/h10,13-16,22H,5-9,11-12,17-21H2,1-4H3
InChIKeyWQVNBQIDHCDAFK-UHFFFAOYSA-N
XLogP7.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethylhexyl)-6-sulfanylbenzo[de]isoquinoline-1,3-dione
CID 126632900
6-cyclohexyloxy-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione
CID 137492160
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-(2-ethylhexyl)-6-octoxy-7-phenylbenzo[de]isoquinoline-1,3-dione
CID 137492216
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
6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione
CID 132536505
2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione
CID 157287985
2-[2-(2-ethylhexyl)-7-methoxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate
CID 137492157
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-(2-ethylhexyl)-7-hydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate
CID 137492223
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-(3-dipropylphosphanylpropoxy)-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(3-dipropylphosphanylpropoxy)-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione (CID 166983302) is 6-(3-dipropylphosphanylpropoxy)-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(3-dipropylphosphanylpropoxy)-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(3-dipropylphosphanylpropoxy)-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione is CCCCC(CC)CN1C(=O)c2cccc3c(OCCCP(CCC)CCC)ccc(c23)C1=O.
What is the InChIKey of 6-(3-dipropylphosphanylpropoxy)-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is WQVNBQIDHCDAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42NO3P/c1-5-9-12-22(8-4)21-30-28(31)24-14-10-13-23-26(16-15-25(27(23)24)29(30)32)33-17-11-20-34(18-6-2)19-7-3/h10,13-16,22H,5-9,11-12,17-21H2,1-4H3.
What are the key properties of 6-(3-dipropylphosphanylpropoxy)-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione?
6-(3-dipropylphosphanylpropoxy)-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 483.63 g/mol, XLogP of 7.72, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-dipropylphosphanylpropoxy)-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 166983302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).