[2-(4-methylphenyl)-2-oxoethyl] 8-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

C33H25ClN2O5 — CID 3651809

About [2-(4-methylphenyl)-2-oxoethyl] 8-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

[2-(4-methylphenyl)-2-oxoethyl] 8-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 3651809) has the molecular formula C33H25ClN2O5 and a molecular weight of 565.03 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 8-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-methylphenyl)-2-oxoethyl] 8-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 3651809
• Molecular Formula: C33H25ClN2O5
• Molecular Weight: 565.03 g/mol
• Exact Mass: 564.15
• IUPAC Name: [2-(4-methylphenyl)-2-oxoethyl] 8-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5CC=CCC5C4=O)cc3)nc3c(Cl)cccc23)cc1
• InChI: InChI=1S/C33H25ClN2O5/c1-19-9-11-21(12-10-19)29(37)18-41-33(40)26-17-28(35-30-23(26)7-4-8-27(30)34)20-13-15-22(16-14-20)36-31(38)24-5-2-3-6-25(24)32(36)39/h2-4,7-17,24-25H,5-6,18H2,1H3
• InChIKey: IBOSUCVMXIWRMR-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.03
LogP ≤ 5	6.36
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] 8-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 8-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 3651809) is [2-(4-methylphenyl)-2-oxoethyl] 8-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 8-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 8-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5CC=CCC5C4=O)cc3)nc3c(Cl)cccc23)cc1.

What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 8-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is IBOSUCVMXIWRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClN2O5/c1-19-9-11-21(12-10-19)29(37)18-41-33(40)26-17-28(35-30-23(26)7-4-8-27(30)34)20-13-15-22(16-14-20)36-31(38)24-5-2-3-6-25(24)32(36)39/h2-4,7-17,24-25H,5-6,18H2,1H3.

What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 8-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

[2-(4-methylphenyl)-2-oxoethyl] 8-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 565.03 g/mol, XLogP of 6.36, 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] 8-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 3651809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).