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

C35H27ClN2O5 — CID 5085863

About [2-(4-methylphenyl)-2-oxoethyl] 6-chloro-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-methylphenyl)-2-oxoethyl] 6-chloro-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 5085863) has the molecular formula C35H27ClN2O5 and a molecular weight of 591.06 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 6-chloro-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-methylphenyl)-2-oxoethyl] 6-chloro-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: 5085863
• Molecular Formula: C35H27ClN2O5
• Molecular Weight: 591.06 g/mol
• Exact Mass: 590.16
• IUPAC Name: [2-(4-methylphenyl)-2-oxoethyl] 6-chloro-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(C)cc5)c5cc(Cl)ccc5n4)cc3)C(=O)C21
• InChI: InChI=1S/C35H27ClN2O5/c1-18-3-5-21(6-4-18)30(39)17-43-35(42)27-16-29(37-28-12-9-23(36)15-26(27)28)20-7-10-24(11-8-20)38-33(40)31-22-13-19(2)25(14-22)32(31)34(38)41/h3-13,15-16,22,25,31-32H,14,17H2,1-2H3
• InChIKey: WFFCDWRZQVXRDY-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.06
LogP ≤ 5	6.60
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-methylphenyl)-2-oxoethyl] 6-chloro-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-methylphenyl)-2-oxoethyl] 6-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate (CID 5085863) is [2-(4-methylphenyl)-2-oxoethyl] 6-chloro-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-methylphenyl)-2-oxoethyl] 6-chloro-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-methylphenyl)-2-oxoethyl] 6-chloro-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(C)cc5)c5cc(Cl)ccc5n4)cc3)C(=O)C21.

What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 6-chloro-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 WFFCDWRZQVXRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27ClN2O5/c1-18-3-5-21(6-4-18)30(39)17-43-35(42)27-16-29(37-28-12-9-23(36)15-26(27)28)20-7-10-24(11-8-20)38-33(40)31-22-13-19(2)25(14-22)32(31)34(38)41/h3-13,15-16,22,25,31-32H,14,17H2,1-2H3.

What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 6-chloro-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-methylphenyl)-2-oxoethyl] 6-chloro-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 591.06 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methylphenyl)-2-oxoethyl] 6-chloro-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 5085863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).