[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate

C32H24N2O8 — CID 98278344

About [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate

[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate (PubChem CID 98278344) has the molecular formula C32H24N2O8 and a molecular weight of 564.55 g/mol. Its IUPAC name is [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate.

Molecular Properties

• Compound Name: [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
• PubChem CID: 98278344
• Molecular Formula: C32H24N2O8
• Molecular Weight: 564.55 g/mol
• Exact Mass: 564.15
• IUPAC Name: [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
• SMILES: O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C32H24N2O8/c35-27(17-5-9-19(10-6-17)42-20-11-7-18(8-12-20)34(39)40)16-41-32(38)23-3-1-2-4-26(23)33-30(36)28-21-13-14-22(25-15-24(21)25)29(28)31(33)37/h1-14,21-22,24-25,28-29H,15-16H2/t21-,22-,24-,25-,28-,29+/m1/s1
• InChIKey: QARBPNXGJOYPAN-YMKIRKFDSA-N
• XLogP: 4.98
• TPSA: 133.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.55
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate?

The IUPAC name of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate (CID 98278344) is [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate.

What is the SMILES notation for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate?

The canonical SMILES for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate is O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate?

The InChIKey is QARBPNXGJOYPAN-YMKIRKFDSA-N. The full InChI is InChI=1S/C32H24N2O8/c35-27(17-5-9-19(10-6-17)42-20-11-7-18(8-12-20)34(39)40)16-41-32(38)23-3-1-2-4-26(23)33-30(36)28-21-13-14-22(25-15-24(21)25)29(28)31(33)37/h1-14,21-22,24-25,28-29H,15-16H2/t21-,22-,24-,25-,28-,29+/m1/s1.

What are the key properties of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate?

[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate has a molecular weight of 564.55 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate is sourced from PubChem (CID 98278344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).