[6-(4-methoxybenzoyl)oxynaphthalen-2-yl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate

C34H25NO7 — CID 58445027

About [6-(4-methoxybenzoyl)oxynaphthalen-2-yl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate

[6-(4-methoxybenzoyl)oxynaphthalen-2-yl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate (PubChem CID 58445027) has the molecular formula C34H25NO7 and a molecular weight of 559.57 g/mol. Its IUPAC name is [6-(4-methoxybenzoyl)oxynaphthalen-2-yl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate.

Molecular Properties

• Compound Name: [6-(4-methoxybenzoyl)oxynaphthalen-2-yl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
• PubChem CID: 58445027
• Molecular Formula: C34H25NO7
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.16
• IUPAC Name: [6-(4-methoxybenzoyl)oxynaphthalen-2-yl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
• SMILES: COc1ccc(C(=O)Oc2ccc3cc(OC(=O)c4ccc(N5C(=O)C6C7C=CC(C7)C6C5=O)cc4)ccc3c2)cc1
• InChI: InChI=1S/C34H25NO7/c1-40-26-12-6-20(7-13-26)34(39)42-28-15-9-21-17-27(14-8-22(21)18-28)41-33(38)19-4-10-25(11-5-19)35-31(36)29-23-2-3-24(16-23)30(29)32(35)37/h2-15,17-18,23-24,29-30H,16H2,1H3
• InChIKey: QNUOCULSYIKPGQ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 99.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(4-methoxybenzoyl)oxynaphthalen-2-yl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?

The IUPAC name of [6-(4-methoxybenzoyl)oxynaphthalen-2-yl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate (CID 58445027) is [6-(4-methoxybenzoyl)oxynaphthalen-2-yl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate.

What is the SMILES notation for [6-(4-methoxybenzoyl)oxynaphthalen-2-yl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?

The canonical SMILES for [6-(4-methoxybenzoyl)oxynaphthalen-2-yl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate is COc1ccc(C(=O)Oc2ccc3cc(OC(=O)c4ccc(N5C(=O)C6C7C=CC(C7)C6C5=O)cc4)ccc3c2)cc1.

What is the InChIKey of [6-(4-methoxybenzoyl)oxynaphthalen-2-yl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?

The InChIKey is QNUOCULSYIKPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25NO7/c1-40-26-12-6-20(7-13-26)34(39)42-28-15-9-21-17-27(14-8-22(21)18-28)41-33(38)19-4-10-25(11-5-19)35-31(36)29-23-2-3-24(16-23)30(29)32(35)37/h2-15,17-18,23-24,29-30H,16H2,1H3.

What are the key properties of [6-(4-methoxybenzoyl)oxynaphthalen-2-yl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?

[6-(4-methoxybenzoyl)oxynaphthalen-2-yl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate has a molecular weight of 559.57 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(4-methoxybenzoyl)oxynaphthalen-2-yl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate is sourced from PubChem (CID 58445027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).