[4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]oxyacetyl]phenyl] furan-2-carboxylate

C31H23NO8 — CID 19646012

About [4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]oxyacetyl]phenyl] furan-2-carboxylate

[4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]oxyacetyl]phenyl] furan-2-carboxylate (PubChem CID 19646012) has the molecular formula C31H23NO8 and a molecular weight of 537.52 g/mol. Its IUPAC name is [4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]oxyacetyl]phenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]oxyacetyl]phenyl] furan-2-carboxylate
• PubChem CID: 19646012
• Molecular Formula: C31H23NO8
• Molecular Weight: 537.52 g/mol
• Exact Mass: 537.14
• IUPAC Name: [4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]oxyacetyl]phenyl] furan-2-carboxylate
• SMILES: O=C(COC(=O)c1ccccc1N1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(OC(=O)c2ccco2)cc1
• InChI: InChI=1S/C31H23NO8/c33-24(16-7-9-17(10-8-16)40-31(37)25-6-3-13-38-25)15-39-30(36)20-4-1-2-5-23(20)32-28(34)26-18-11-12-19(22-14-21(18)22)27(26)29(32)35/h1-13,18-19,21-22,26-27H,14-15H2
• InChIKey: DZVVIAXUHAFDRB-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 120.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.52
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]oxyacetyl]phenyl] furan-2-carboxylate?

The IUPAC name of [4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]oxyacetyl]phenyl] furan-2-carboxylate (CID 19646012) is [4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]oxyacetyl]phenyl] furan-2-carboxylate.

What is the SMILES notation for [4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]oxyacetyl]phenyl] furan-2-carboxylate?

The canonical SMILES for [4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]oxyacetyl]phenyl] furan-2-carboxylate is O=C(COC(=O)c1ccccc1N1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(OC(=O)c2ccco2)cc1.

What is the InChIKey of [4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]oxyacetyl]phenyl] furan-2-carboxylate?

The InChIKey is DZVVIAXUHAFDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23NO8/c33-24(16-7-9-17(10-8-16)40-31(37)25-6-3-13-38-25)15-39-30(36)20-4-1-2-5-23(20)32-28(34)26-18-11-12-19(22-14-21(18)22)27(26)29(32)35/h1-13,18-19,21-22,26-27H,14-15H2.

What are the key properties of [4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]oxyacetyl]phenyl] furan-2-carboxylate?

[4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]oxyacetyl]phenyl] furan-2-carboxylate has a molecular weight of 537.52 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]oxyacetyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 19646012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).