[4-(6-methylnaphthalen-2-yl)oxycarbonylphenyl] 3-[[3-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]oxyphenyl]carbamoyl]benzoate

C48H34N2O9 — CID 59356955

About [4-(6-methylnaphthalen-2-yl)oxycarbonylphenyl] 3-[[3-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]oxyphenyl]carbamoyl]benzoate

[4-(6-methylnaphthalen-2-yl)oxycarbonylphenyl] 3-[[3-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]oxyphenyl]carbamoyl]benzoate (PubChem CID 59356955) has the molecular formula C48H34N2O9 and a molecular weight of 782.81 g/mol. Its IUPAC name is [4-(6-methylnaphthalen-2-yl)oxycarbonylphenyl] 3-[[3-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]oxyphenyl]carbamoyl]benzoate.

Molecular Properties

• Compound Name: [4-(6-methylnaphthalen-2-yl)oxycarbonylphenyl] 3-[[3-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]oxyphenyl]carbamoyl]benzoate
• PubChem CID: 59356955
• Molecular Formula: C48H34N2O9
• Molecular Weight: 782.81 g/mol
• Exact Mass: 782.23
• IUPAC Name: [4-(6-methylnaphthalen-2-yl)oxycarbonylphenyl] 3-[[3-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]oxyphenyl]carbamoyl]benzoate
• SMILES: Cc1ccc2cc(OC(=O)c3ccc(OC(=O)c4cccc(C(=O)Nc5cccc(OC(=O)c6ccc(N7C(=O)C8C9C=CC(C9)C8C7=O)cc6)c5)c4)cc3)ccc2c1
• InChI: InChI=1S/C48H34N2O9/c1-27-8-9-31-25-40(21-16-30(31)22-27)59-47(55)29-14-19-38(20-15-29)57-48(56)35-5-2-4-34(24-35)43(51)49-36-6-3-7-39(26-36)58-46(54)28-12-17-37(18-13-28)50-44(52)41-32-10-11-33(23-32)42(41)45(50)53/h2-22,24-26,32-33,41-42H,23H2,1H3,(H,49,51)
• InChIKey: JXHNNSPCNYFPSP-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 145.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.81
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 [4-(6-methylnaphthalen-2-yl)oxycarbonylphenyl] 3-[[3-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]oxyphenyl]carbamoyl]benzoate?

The IUPAC name of [4-(6-methylnaphthalen-2-yl)oxycarbonylphenyl] 3-[[3-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]oxyphenyl]carbamoyl]benzoate (CID 59356955) is [4-(6-methylnaphthalen-2-yl)oxycarbonylphenyl] 3-[[3-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]oxyphenyl]carbamoyl]benzoate.

What is the SMILES notation for [4-(6-methylnaphthalen-2-yl)oxycarbonylphenyl] 3-[[3-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]oxyphenyl]carbamoyl]benzoate?

The canonical SMILES for [4-(6-methylnaphthalen-2-yl)oxycarbonylphenyl] 3-[[3-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]oxyphenyl]carbamoyl]benzoate is Cc1ccc2cc(OC(=O)c3ccc(OC(=O)c4cccc(C(=O)Nc5cccc(OC(=O)c6ccc(N7C(=O)C8C9C=CC(C9)C8C7=O)cc6)c5)c4)cc3)ccc2c1.

What is the InChIKey of [4-(6-methylnaphthalen-2-yl)oxycarbonylphenyl] 3-[[3-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]oxyphenyl]carbamoyl]benzoate?

The InChIKey is JXHNNSPCNYFPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N2O9/c1-27-8-9-31-25-40(21-16-30(31)22-27)59-47(55)29-14-19-38(20-15-29)57-48(56)35-5-2-4-34(24-35)43(51)49-36-6-3-7-39(26-36)58-46(54)28-12-17-37(18-13-28)50-44(52)41-32-10-11-33(23-32)42(41)45(50)53/h2-22,24-26,32-33,41-42H,23H2,1H3,(H,49,51).

What are the key properties of [4-(6-methylnaphthalen-2-yl)oxycarbonylphenyl] 3-[[3-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]oxyphenyl]carbamoyl]benzoate?

[4-(6-methylnaphthalen-2-yl)oxycarbonylphenyl] 3-[[3-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]oxyphenyl]carbamoyl]benzoate has a molecular weight of 782.81 g/mol, XLogP of 8.37, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(6-methylnaphthalen-2-yl)oxycarbonylphenyl] 3-[[3-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]oxyphenyl]carbamoyl]benzoate is sourced from PubChem (CID 59356955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).