[6-(5-ethenoxy-5-oxopentoxy)naphthalen-2-yl] 6-(4-prop-2-enoyloxybenzoyl)oxy-7-propylnaphthalene-2-carboxylate

C41H36O9 — CID 59422752

About [6-(5-ethenoxy-5-oxopentoxy)naphthalen-2-yl] 6-(4-prop-2-enoyloxybenzoyl)oxy-7-propylnaphthalene-2-carboxylate

[6-(5-ethenoxy-5-oxopentoxy)naphthalen-2-yl] 6-(4-prop-2-enoyloxybenzoyl)oxy-7-propylnaphthalene-2-carboxylate (PubChem CID 59422752) has the molecular formula C41H36O9 and a molecular weight of 672.73 g/mol. Its IUPAC name is [6-(5-ethenoxy-5-oxopentoxy)naphthalen-2-yl] 6-(4-prop-2-enoyloxybenzoyl)oxy-7-propylnaphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [6-(5-ethenoxy-5-oxopentoxy)naphthalen-2-yl] 6-(4-prop-2-enoyloxybenzoyl)oxy-7-propylnaphthalene-2-carboxylate
• PubChem CID: 59422752
• Molecular Formula: C41H36O9
• Molecular Weight: 672.73 g/mol
• Exact Mass: 672.24
• IUPAC Name: [6-(5-ethenoxy-5-oxopentoxy)naphthalen-2-yl] 6-(4-prop-2-enoyloxybenzoyl)oxy-7-propylnaphthalene-2-carboxylate
• SMILES: C=COC(=O)CCCCOc1ccc2cc(OC(=O)c3ccc4cc(OC(=O)c5ccc(OC(=O)C=C)cc5)c(CCC)cc4c3)ccc2c1
• InChI: InChI=1S/C41H36O9/c1-4-9-31-22-33-23-32(12-11-30(33)26-37(31)50-40(44)27-13-17-34(18-14-27)48-38(42)5-2)41(45)49-36-20-16-28-24-35(19-15-29(28)25-36)47-21-8-7-10-39(43)46-6-3/h5-6,11-20,22-26H,2-4,7-10,21H2,1H3
• InChIKey: KWAVMYWKYRBCGO-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.73
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(5-ethenoxy-5-oxopentoxy)naphthalen-2-yl] 6-(4-prop-2-enoyloxybenzoyl)oxy-7-propylnaphthalene-2-carboxylate?

The IUPAC name of [6-(5-ethenoxy-5-oxopentoxy)naphthalen-2-yl] 6-(4-prop-2-enoyloxybenzoyl)oxy-7-propylnaphthalene-2-carboxylate (CID 59422752) is [6-(5-ethenoxy-5-oxopentoxy)naphthalen-2-yl] 6-(4-prop-2-enoyloxybenzoyl)oxy-7-propylnaphthalene-2-carboxylate.

What is the SMILES notation for [6-(5-ethenoxy-5-oxopentoxy)naphthalen-2-yl] 6-(4-prop-2-enoyloxybenzoyl)oxy-7-propylnaphthalene-2-carboxylate?

The canonical SMILES for [6-(5-ethenoxy-5-oxopentoxy)naphthalen-2-yl] 6-(4-prop-2-enoyloxybenzoyl)oxy-7-propylnaphthalene-2-carboxylate is C=COC(=O)CCCCOc1ccc2cc(OC(=O)c3ccc4cc(OC(=O)c5ccc(OC(=O)C=C)cc5)c(CCC)cc4c3)ccc2c1.

What is the InChIKey of [6-(5-ethenoxy-5-oxopentoxy)naphthalen-2-yl] 6-(4-prop-2-enoyloxybenzoyl)oxy-7-propylnaphthalene-2-carboxylate?

The InChIKey is KWAVMYWKYRBCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36O9/c1-4-9-31-22-33-23-32(12-11-30(33)26-37(31)50-40(44)27-13-17-34(18-14-27)48-38(42)5-2)41(45)49-36-20-16-28-24-35(19-15-29(28)25-36)47-21-8-7-10-39(43)46-6-3/h5-6,11-20,22-26H,2-4,7-10,21H2,1H3.

What are the key properties of [6-(5-ethenoxy-5-oxopentoxy)naphthalen-2-yl] 6-(4-prop-2-enoyloxybenzoyl)oxy-7-propylnaphthalene-2-carboxylate?

[6-(5-ethenoxy-5-oxopentoxy)naphthalen-2-yl] 6-(4-prop-2-enoyloxybenzoyl)oxy-7-propylnaphthalene-2-carboxylate has a molecular weight of 672.73 g/mol, XLogP of 8.71, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(5-ethenoxy-5-oxopentoxy)naphthalen-2-yl] 6-(4-prop-2-enoyloxybenzoyl)oxy-7-propylnaphthalene-2-carboxylate is sourced from PubChem (CID 59422752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).