[2-[4-(2-chloro-6-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

C32H23ClN2O8 — CID 98278349

About [2-[4-(2-chloro-6-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-(2-chloro-6-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 98278349) has the molecular formula C32H23ClN2O8 and a molecular weight of 599.00 g/mol. Its IUPAC name is [2-[4-(2-chloro-6-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-(2-chloro-6-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: 98278349
• Molecular Formula: C32H23ClN2O8
• Molecular Weight: 599.00 g/mol
• Exact Mass: 598.11
• IUPAC Name: [2-[4-(2-chloro-6-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(Oc2c(Cl)cccc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C32H23ClN2O8/c33-23-5-3-7-25(35(40)41)29(23)43-17-10-8-16(9-11-17)26(36)15-42-32(39)20-4-1-2-6-24(20)34-30(37)27-18-12-13-19(22-14-21(18)22)28(27)31(34)38/h1-13,18-19,21-22,27-28H,14-15H2/t18-,19-,21-,22-,27-,28+/m1/s1
• InChIKey: KTJXKDYIUVLTIE-OROQYSOJSA-N
• XLogP: 5.64
• TPSA: 133.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.00
LogP ≤ 5	5.64
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-(2-chloro-6-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-(2-chloro-6-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 98278349) is [2-[4-(2-chloro-6-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-(2-chloro-6-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-(2-chloro-6-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(Oc2c(Cl)cccc2[N+](=O)[O-])cc1.

What is the InChIKey of [2-[4-(2-chloro-6-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 KTJXKDYIUVLTIE-OROQYSOJSA-N. The full InChI is InChI=1S/C32H23ClN2O8/c33-23-5-3-7-25(35(40)41)29(23)43-17-10-8-16(9-11-17)26(36)15-42-32(39)20-4-1-2-6-24(20)34-30(37)27-18-12-13-19(22-14-21(18)22)28(27)31(34)38/h1-13,18-19,21-22,27-28H,14-15H2/t18-,19-,21-,22-,27-,28+/m1/s1.

What are the key properties of [2-[4-(2-chloro-6-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-(2-chloro-6-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 599.00 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(2-chloro-6-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 98278349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).