[2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-7-chloro-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate

C35H25BrCl2N2O5 — CID 4066724

About [2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-7-chloro-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-7-chloro-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4066724) has the molecular formula C35H25BrCl2N2O5 and a molecular weight of 704.40 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-7-chloro-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-7-chloro-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 4066724
• Molecular Formula: C35H25BrCl2N2O5
• Molecular Weight: 704.40 g/mol
• Exact Mass: 702.03
• IUPAC Name: [2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-7-chloro-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
• SMILES: CC1=CC2CC1C1C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5ccc(Cl)cc5)c5cc(Br)c(Cl)c(C)c5n4)cc3)C(=O)C21
• InChI: InChI=1S/C35H25BrCl2N2O5/c1-16-11-20-12-23(16)30-29(20)33(42)40(34(30)43)22-9-5-18(6-10-22)27-14-25(24-13-26(36)31(38)17(2)32(24)39-27)35(44)45-15-28(41)19-3-7-21(37)8-4-19/h3-11,13-14,20,23,29-30H,12,15H2,1-2H3
• InChIKey: RYPLLMQWOFWYJF-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.40
LogP ≤ 5	8.02
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-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-7-chloro-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate (CID 4066724) is [2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-7-chloro-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-7-chloro-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-7-chloro-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate is CC1=CC2CC1C1C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5ccc(Cl)cc5)c5cc(Br)c(Cl)c(C)c5n4)cc3)C(=O)C21.

What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-7-chloro-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is RYPLLMQWOFWYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25BrCl2N2O5/c1-16-11-20-12-23(16)30-29(20)33(42)40(34(30)43)22-9-5-18(6-10-22)27-14-25(24-13-26(36)31(38)17(2)32(24)39-27)35(44)45-15-28(41)19-3-7-21(37)8-4-19/h3-11,13-14,20,23,29-30H,12,15H2,1-2H3.

What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-7-chloro-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

[2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-7-chloro-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 704.40 g/mol, XLogP of 8.02, 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-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4066724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).