[2-(4-chlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate

C35H24Cl2N2O5 — CID 3499543

About [2-(4-chlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate (PubChem CID 3499543) has the molecular formula C35H24Cl2N2O5 and a molecular weight of 623.49 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-chlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 3499543
• Molecular Formula: C35H24Cl2N2O5
• Molecular Weight: 623.49 g/mol
• Exact Mass: 622.11
• IUPAC Name: [2-(4-chlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate
• SMILES: O=C(COC(=O)c1cc(-c2ccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)cc2)nc2c(Cl)cccc12)c1ccc(Cl)cc1
• InChI: InChI=1S/C35H24Cl2N2O5/c36-19-8-4-18(5-9-19)29(40)16-44-35(43)26-15-28(38-32-23(26)2-1-3-27(32)37)17-6-10-20(11-7-17)39-33(41)30-21-12-13-22(25-14-24(21)25)31(30)34(39)42/h1-13,15,21-22,24-25,30-31H,14,16H2
• InChIKey: IKIHBKYNZJNXRJ-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.49
LogP ≤ 5	6.81
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] 8-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate (CID 3499543) is [2-(4-chlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate.

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

The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2ccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)cc2)nc2c(Cl)cccc12)c1ccc(Cl)cc1.

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

The InChIKey is IKIHBKYNZJNXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24Cl2N2O5/c36-19-8-4-18(5-9-19)29(40)16-44-35(43)26-15-28(38-32-23(26)2-1-3-27(32)37)17-6-10-20(11-7-17)39-33(41)30-21-12-13-22(25-14-24(21)25)31(30)34(39)42/h1-13,15,21-22,24-25,30-31H,14,16H2.

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

[2-(4-chlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 623.49 g/mol, XLogP of 6.81, 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] 8-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 3499543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).