2-[2-cyclohexyl-1,3-dioxo-7-(2-prop-2-enoyloxyethoxy)benzo[de]isoquinolin-6-yl]oxyethyl prop-2-enoate

C28H29NO8 — CID 137492169

About 2-[2-cyclohexyl-1,3-dioxo-7-(2-prop-2-enoyloxyethoxy)benzo[de]isoquinolin-6-yl]oxyethyl prop-2-enoate

2-[2-cyclohexyl-1,3-dioxo-7-(2-prop-2-enoyloxyethoxy)benzo[de]isoquinolin-6-yl]oxyethyl prop-2-enoate (PubChem CID 137492169) has the molecular formula C28H29NO8 and a molecular weight of 507.54 g/mol. Its IUPAC name is 2-[2-cyclohexyl-1,3-dioxo-7-(2-prop-2-enoyloxyethoxy)benzo[de]isoquinolin-6-yl]oxyethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-cyclohexyl-1,3-dioxo-7-(2-prop-2-enoyloxyethoxy)benzo[de]isoquinolin-6-yl]oxyethyl prop-2-enoate
• PubChem CID: 137492169
• Molecular Formula: C28H29NO8
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.19
• IUPAC Name: 2-[2-cyclohexyl-1,3-dioxo-7-(2-prop-2-enoyloxyethoxy)benzo[de]isoquinolin-6-yl]oxyethyl prop-2-enoate
• SMILES: C=CC(=O)OCCOc1ccc2c3c(ccc(OCCOC(=O)C=C)c13)C(=O)N(C1CCCCC1)C2=O
• InChI: InChI=1S/C28H29NO8/c1-3-23(30)36-16-14-34-21-12-10-19-25-20(28(33)29(27(19)32)18-8-6-5-7-9-18)11-13-22(26(21)25)35-15-17-37-24(31)4-2/h3-4,10-13,18H,1-2,5-9,14-17H2
• InChIKey: UPKLLEKXJQGXNR-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 108.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-cyclohexyl-1,3-dioxo-7-(2-prop-2-enoyloxyethoxy)benzo[de]isoquinolin-6-yl]oxyethyl prop-2-enoate?

The IUPAC name of 2-[2-cyclohexyl-1,3-dioxo-7-(2-prop-2-enoyloxyethoxy)benzo[de]isoquinolin-6-yl]oxyethyl prop-2-enoate (CID 137492169) is 2-[2-cyclohexyl-1,3-dioxo-7-(2-prop-2-enoyloxyethoxy)benzo[de]isoquinolin-6-yl]oxyethyl prop-2-enoate.

What is the SMILES notation for 2-[2-cyclohexyl-1,3-dioxo-7-(2-prop-2-enoyloxyethoxy)benzo[de]isoquinolin-6-yl]oxyethyl prop-2-enoate?

The canonical SMILES for 2-[2-cyclohexyl-1,3-dioxo-7-(2-prop-2-enoyloxyethoxy)benzo[de]isoquinolin-6-yl]oxyethyl prop-2-enoate is C=CC(=O)OCCOc1ccc2c3c(ccc(OCCOC(=O)C=C)c13)C(=O)N(C1CCCCC1)C2=O.

What is the InChIKey of 2-[2-cyclohexyl-1,3-dioxo-7-(2-prop-2-enoyloxyethoxy)benzo[de]isoquinolin-6-yl]oxyethyl prop-2-enoate?

The InChIKey is UPKLLEKXJQGXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO8/c1-3-23(30)36-16-14-34-21-12-10-19-25-20(28(33)29(27(19)32)18-8-6-5-7-9-18)11-13-22(26(21)25)35-15-17-37-24(31)4-2/h3-4,10-13,18H,1-2,5-9,14-17H2.

What are the key properties of 2-[2-cyclohexyl-1,3-dioxo-7-(2-prop-2-enoyloxyethoxy)benzo[de]isoquinolin-6-yl]oxyethyl prop-2-enoate?

2-[2-cyclohexyl-1,3-dioxo-7-(2-prop-2-enoyloxyethoxy)benzo[de]isoquinolin-6-yl]oxyethyl prop-2-enoate has a molecular weight of 507.54 g/mol, XLogP of 3.98, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-cyclohexyl-1,3-dioxo-7-(2-prop-2-enoyloxyethoxy)benzo[de]isoquinolin-6-yl]oxyethyl prop-2-enoate is sourced from PubChem (CID 137492169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).