[4-(6-methoxynaphthalen-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

C48H34N2O10 — CID 58445030

About [4-(6-methoxynaphthalen-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-methoxynaphthalen-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 58445030) has the molecular formula C48H34N2O10 and a molecular weight of 798.80 g/mol. Its IUPAC name is [4-(6-methoxynaphthalen-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-methoxynaphthalen-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: 58445030
• Molecular Formula: C48H34N2O10
• Molecular Weight: 798.80 g/mol
• Exact Mass: 798.22
• IUPAC Name: [4-(6-methoxynaphthalen-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: COc1ccc2cc(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/C48H34N2O10/c1-57-38-20-14-30-25-40(21-15-29(30)24-38)60-47(55)28-12-18-37(19-13-28)58-48(56)34-5-2-4-33(23-34)43(51)49-35-6-3-7-39(26-35)59-46(54)27-10-16-36(17-11-27)50-44(52)41-31-8-9-32(22-31)42(41)45(50)53/h2-21,23-26,31-32,41-42H,22H2,1H3,(H,49,51)
• InChIKey: YABZHNKMJDLNEK-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 154.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.80
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-methoxynaphthalen-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-methoxynaphthalen-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 58445030) is [4-(6-methoxynaphthalen-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-methoxynaphthalen-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-methoxynaphthalen-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 COc1ccc2cc(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-methoxynaphthalen-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 YABZHNKMJDLNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N2O10/c1-57-38-20-14-30-25-40(21-15-29(30)24-38)60-47(55)28-12-18-37(19-13-28)58-48(56)34-5-2-4-33(23-34)43(51)49-35-6-3-7-39(26-35)59-46(54)27-10-16-36(17-11-27)50-44(52)41-31-8-9-32(22-31)42(41)45(50)53/h2-21,23-26,31-32,41-42H,22H2,1H3,(H,49,51).

What are the key properties of [4-(6-methoxynaphthalen-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-methoxynaphthalen-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 798.80 g/mol, XLogP of 8.07, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(6-methoxynaphthalen-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 58445030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).