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

C34H28N2O8 — CID 98278298

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

[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate (PubChem CID 98278298) has the molecular formula C34H28N2O8 and a molecular weight of 592.60 g/mol. Its IUPAC name is [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
• PubChem CID: 98278298
• Molecular Formula: C34H28N2O8
• Molecular Weight: 592.60 g/mol
• Exact Mass: 592.18
• IUPAC Name: [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
• SMILES: O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=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/C34H28N2O8/c37-29(20-6-10-22(11-7-20)44-23-12-8-21(9-13-23)36(41)42)18-43-34(40)28(16-19-4-2-1-3-5-19)35-32(38)30-24-14-15-25(27-17-26(24)27)31(30)33(35)39/h1-15,24-28,30-31H,16-18H2/t24-,25-,26-,27-,28-,30+,31+/m1/s1
• InChIKey: WCBVQLKHOIBRDE-LHOCTXBYSA-N
• XLogP: 4.78
• TPSA: 133.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.60
LogP ≤ 5	4.78
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] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate?

The IUPAC name of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate (CID 98278298) is [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate.

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

The canonical SMILES for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate is O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=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] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate?

The InChIKey is WCBVQLKHOIBRDE-LHOCTXBYSA-N. The full InChI is InChI=1S/C34H28N2O8/c37-29(20-6-10-22(11-7-20)44-23-12-8-21(9-13-23)36(41)42)18-43-34(40)28(16-19-4-2-1-3-5-19)35-32(38)30-24-14-15-25(27-17-26(24)27)31(30)33(35)39/h1-15,24-28,30-31H,16-18H2/t24-,25-,26-,27-,28-,30+,31+/m1/s1.

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

[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate has a molecular weight of 592.60 g/mol, XLogP of 4.78, 10 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] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 98278298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).