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

C27H33NO6 — CID 137492157

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

2-[2-(2-ethylhexyl)-7-methoxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate (PubChem CID 137492157) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is 2-[2-(2-ethylhexyl)-7-methoxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-(2-ethylhexyl)-7-methoxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate
• PubChem CID: 137492157
• Molecular Formula: C27H33NO6
• Molecular Weight: 467.56 g/mol
• Exact Mass: 467.23
• IUPAC Name: 2-[2-(2-ethylhexyl)-7-methoxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1ccc2c3c(ccc(OC)c13)C(=O)N(CC(CC)CCCC)C2=O
• InChI: InChI=1S/C27H33NO6/c1-6-8-9-18(7-2)16-28-25(29)19-10-12-21(32-5)24-22(13-11-20(23(19)24)26(28)30)33-14-15-34-27(31)17(3)4/h10-13,18H,3,6-9,14-16H2,1-2,4-5H3
• InChIKey: ALRZJZSRIQDVAQ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.56
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethylhexyl)-7-methoxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[2-(2-ethylhexyl)-7-methoxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate (CID 137492157) is 2-[2-(2-ethylhexyl)-7-methoxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[2-(2-ethylhexyl)-7-methoxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[2-(2-ethylhexyl)-7-methoxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc2c3c(ccc(OC)c13)C(=O)N(CC(CC)CCCC)C2=O.

What is the InChIKey of 2-[2-(2-ethylhexyl)-7-methoxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate?

The InChIKey is ALRZJZSRIQDVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO6/c1-6-8-9-18(7-2)16-28-25(29)19-10-12-21(32-5)24-22(13-11-20(23(19)24)26(28)30)33-14-15-34-27(31)17(3)4/h10-13,18H,3,6-9,14-16H2,1-2,4-5H3.

What are the key properties of 2-[2-(2-ethylhexyl)-7-methoxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate?

2-[2-(2-ethylhexyl)-7-methoxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 467.56 g/mol, XLogP of 5.16, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-ethylhexyl)-7-methoxy-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 137492157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).