2-[2-(2-ethylhexyl)-7-hydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate

C26H31NO6 — CID 137492223

IUPAC2-[2-(2-ethylhexyl)-7-hydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc2c3c(ccc(O)c13)C(=O)N(CC(CC)CCCC)C2=O
InChIInChI=1S/C26H31NO6/c1-5-7-8-17(6-2)15-27-24(29)18-9-11-20(28)23-21(12-10-19(22(18)23)25(27)30)32-13-14-33-26(31)16(3)4/h9-12,17,28H,3,5-8,13-15H2,1-2,4H3
InChIKeyIPPSPWJDAOTOJH-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.86
Rot. Bonds11

About 2-[2-(2-ethylhexyl)-7-hydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate

2-[2-(2-ethylhexyl)-7-hydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate (PubChem CID 137492223) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[2-(2-ethylhexyl)-7-hydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-(2-ethylhexyl)-7-hydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate
PubChem CID137492223
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name2-[2-(2-ethylhexyl)-7-hydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc2c3c(ccc(O)c13)C(=O)N(CC(CC)CCCC)C2=O
InChIInChI=1S/C26H31NO6/c1-5-7-8-17(6-2)15-27-24(29)18-9-11-20(28)23-21(12-10-19(22(18)23)25(27)30)32-13-14-33-26(31)16(3)4/h9-12,17,28H,3,5-8,13-15H2,1-2,4H3
InChIKeyIPPSPWJDAOTOJH-UHFFFAOYSA-N
XLogP4.86
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-ethylhexyl)-7-methoxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate
CID 137492157
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
2-[6-methoxy-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate
CID 137492140
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
6-(3-dipropylphosphanylpropoxy)-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione
CID 166983302
4-ethyloctyl 2-methylprop-2-enoate
CID 57022473
2-(7-benzoyl-2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxyethyl 2-methylprop-2-enoate;2-[2-ethyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate;6-methoxy-7-octoxy-2-propan-2-ylbenzo[de]isoquinoline-1,3-dione
CID 159712833
6-benzoyl-2-(2-ethylhexyl)-7-(2-hydroxybenzoyl)benzo[de]isoquinoline-1,3-dione
CID 137492222
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-[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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethylhexyl)-7-hydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-(2-ethylhexyl)-7-hydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate (CID 137492223) is 2-[2-(2-ethylhexyl)-7-hydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-(2-ethylhexyl)-7-hydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-(2-ethylhexyl)-7-hydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc2c3c(ccc(O)c13)C(=O)N(CC(CC)CCCC)C2=O.
What is the InChIKey of 2-[2-(2-ethylhexyl)-7-hydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate?
The InChIKey is IPPSPWJDAOTOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO6/c1-5-7-8-17(6-2)15-27-24(29)18-9-11-20(28)23-21(12-10-19(22(18)23)25(27)30)32-13-14-33-26(31)16(3)4/h9-12,17,28H,3,5-8,13-15H2,1-2,4H3.
What are the key properties of 2-[2-(2-ethylhexyl)-7-hydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate?
2-[2-(2-ethylhexyl)-7-hydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 453.54 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethylhexyl)-7-hydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 137492223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).