[2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

C33H26ClFN2O5 — CID 5086488

About [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

[2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 5086488) has the molecular formula C33H26ClFN2O5 and a molecular weight of 585.03 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 5086488
• Molecular Formula: C33H26ClFN2O5
• Molecular Weight: 585.03 g/mol
• Exact Mass: 584.15
• IUPAC Name: [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: CC1CCC2C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5ccc(F)cc5)c5cccc(Cl)c5n4)cc3)C(=O)C2C1
• InChI: InChI=1S/C33H26ClFN2O5/c1-18-5-14-24-25(15-18)32(40)37(31(24)39)22-12-8-19(9-13-22)28-16-26(23-3-2-4-27(34)30(23)36-28)33(41)42-17-29(38)20-6-10-21(35)11-7-20/h2-4,6-13,16,18,24-25H,5,14-15,17H2,1H3
• InChIKey: RDMIIUMVURTWHG-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.03
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 5086488) is [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is CC1CCC2C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5ccc(F)cc5)c5cccc(Cl)c5n4)cc3)C(=O)C2C1.

What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is RDMIIUMVURTWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClFN2O5/c1-18-5-14-24-25(15-18)32(40)37(31(24)39)22-12-8-19(9-13-22)28-16-26(23-3-2-4-27(34)30(23)36-28)33(41)42-17-29(38)20-6-10-21(35)11-7-20/h2-4,6-13,16,18,24-25H,5,14-15,17H2,1H3.

What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

[2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 585.03 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 5086488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).