[2-(4-chlorophenyl)-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

C36H25BrCl2N2O5 — CID 5221001

About [2-(4-chlorophenyl)-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-(4-chlorophenyl)-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 5221001) has the molecular formula C36H25BrCl2N2O5 and a molecular weight of 716.41 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-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-(4-chlorophenyl)-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: 5221001
• Molecular Formula: C36H25BrCl2N2O5
• Molecular Weight: 716.41 g/mol
• Exact Mass: 714.03
• IUPAC Name: [2-(4-chlorophenyl)-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)c3ccc(Cl)cc3)cc(-c3ccc(N4C(=O)C5C6C=CC(C7CC67)C5C4=O)cc3)nc12
• InChI: InChI=1S/C36H25BrCl2N2O5/c1-16-32(39)27(37)13-25-26(36(45)46-15-29(42)18-2-6-19(38)7-3-18)14-28(40-33(16)25)17-4-8-20(9-5-17)41-34(43)30-21-10-11-22(24-12-23(21)24)31(30)35(41)44/h2-11,13-14,21-24,30-31H,12,15H2,1H3
• InChIKey: FWSYVLZERSICJN-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.41
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-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-(4-chlorophenyl)-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 5221001) is [2-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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)c3ccc(Cl)cc3)cc(-c3ccc(N4C(=O)C5C6C=CC(C7CC67)C5C4=O)cc3)nc12.

What is the InChIKey of [2-(4-chlorophenyl)-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 FWSYVLZERSICJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25BrCl2N2O5/c1-16-32(39)27(37)13-25-26(36(45)46-15-29(42)18-2-6-19(38)7-3-18)14-28(40-33(16)25)17-4-8-20(9-5-17)41-34(43)30-21-10-11-22(24-12-23(21)24)31(30)35(41)44/h2-11,13-14,21-24,30-31H,12,15H2,1H3.

What are the key properties of [2-(4-chlorophenyl)-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-(4-chlorophenyl)-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 716.41 g/mol, XLogP of 7.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-chlorophenyl)-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 5221001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).