6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate

C28H33NO5 — CID 11662663

About 6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate

6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate (PubChem CID 11662663) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is 6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate
• PubChem CID: 11662663
• Molecular Formula: C28H33NO5
• Molecular Weight: 463.57 g/mol
• Exact Mass: 463.24
• IUPAC Name: 6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCCCN1C(=O)c2cccc3c(OC4CCCCC4)ccc(c23)C1=O
• InChI: InChI=1S/C28H33NO5/c1-19(2)28(32)33-18-9-4-3-8-17-29-26(30)22-14-10-13-21-24(34-20-11-6-5-7-12-20)16-15-23(25(21)22)27(29)31/h10,13-16,20H,1,3-9,11-12,17-18H2,2H3
• InChIKey: ZTHNRRPMNNNNSB-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.57
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate?

The IUPAC name of 6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate (CID 11662663) is 6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate.

What is the SMILES notation for 6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate?

The canonical SMILES for 6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCN1C(=O)c2cccc3c(OC4CCCCC4)ccc(c23)C1=O.

What is the InChIKey of 6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate?

The InChIKey is ZTHNRRPMNNNNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5/c1-19(2)28(32)33-18-9-4-3-8-17-29-26(30)22-14-10-13-21-24(34-20-11-6-5-7-12-20)16-15-23(25(21)22)27(29)31/h10,13-16,20H,1,3-9,11-12,17-18H2,2H3.

What are the key properties of 6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate?

6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate has a molecular weight of 463.57 g/mol, XLogP of 5.83, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 11662663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).