[2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate

C36H25BrClN3O7 — CID 3448178

About [2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate

[2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 3448178) has the molecular formula C36H25BrClN3O7 and a molecular weight of 726.97 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 3448178
• Molecular Formula: C36H25BrClN3O7
• Molecular Weight: 726.97 g/mol
• Exact Mass: 725.06
• IUPAC Name: [2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: Cc1c(Cl)c(Br)cc2c(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc(-c3ccc(N4C(=O)C5C6C=CC(C7CC67)C5C4=O)cc3)nc12
• InChI: InChI=1S/C36H25BrClN3O7/c1-16-32(38)27(37)13-25-26(36(45)48-15-29(42)18-3-2-4-20(11-18)41(46)47)14-28(39-33(16)25)17-5-7-19(8-6-17)40-34(43)30-21-9-10-22(24-12-23(21)24)31(30)35(40)44/h2-11,13-14,21-24,30-31H,12,15H2,1H3
• InChIKey: JWCNSOKJDJWAJU-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 136.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.97
LogP ≤ 5	7.13
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-(3-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 3448178) is [2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate is Cc1c(Cl)c(Br)cc2c(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc(-c3ccc(N4C(=O)C5C6C=CC(C7CC67)C5C4=O)cc3)nc12.

What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The InChIKey is JWCNSOKJDJWAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25BrClN3O7/c1-16-32(38)27(37)13-25-26(36(45)48-15-29(42)18-3-2-4-20(11-18)41(46)47)14-28(39-33(16)25)17-5-7-19(8-6-17)40-34(43)30-21-9-10-22(24-12-23(21)24)31(30)35(40)44/h2-11,13-14,21-24,30-31H,12,15H2,1H3.

What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

[2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 726.97 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 3448178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).