[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate

C33H25ClN2O5 — CID 3795068

About [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate (PubChem CID 3795068) has the molecular formula C33H25ClN2O5 and a molecular weight of 565.03 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate
• PubChem CID: 3795068
• Molecular Formula: C33H25ClN2O5
• Molecular Weight: 565.03 g/mol
• Exact Mass: 564.15
• IUPAC Name: [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate
• SMILES: Cc1ccc2nc(-c3ccc(N4C(=O)C5CC=CCC5C4=O)cc3)cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c2c1
• InChI: InChI=1S/C33H25ClN2O5/c1-19-6-15-28-26(16-19)27(33(40)41-18-30(37)21-7-11-22(34)12-8-21)17-29(35-28)20-9-13-23(14-10-20)36-31(38)24-4-2-3-5-25(24)32(36)39/h2-3,6-17,24-25H,4-5,18H2,1H3
• InChIKey: KGFQZWMOYZUMLS-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-chlorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate?

The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate (CID 3795068) is [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate.

What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate?

The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate is Cc1ccc2nc(-c3ccc(N4C(=O)C5CC=CCC5C4=O)cc3)cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c2c1.

What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate?

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

What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate?

[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-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-chlorophenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 3795068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).