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

C34H26Cl2N2O5 — CID 4076029

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

[2-(2,4-dichlorophenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4076029) has the molecular formula C34H26Cl2N2O5 and a molecular weight of 613.50 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 4076029
• Molecular Formula: C34H26Cl2N2O5
• Molecular Weight: 613.50 g/mol
• Exact Mass: 612.12
• IUPAC Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: Cc1cccc2c(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc(-c3ccc(N4C(=O)C5CC=CC(C)C5C4=O)cc3)nc12
• InChI: InChI=1S/C34H26Cl2N2O5/c1-18-5-3-8-25-30(18)33(41)38(32(25)40)22-12-9-20(10-13-22)28-16-26(23-7-4-6-19(2)31(23)37-28)34(42)43-17-29(39)24-14-11-21(35)15-27(24)36/h3-7,9-16,18,25,30H,8,17H2,1-2H3
• InChIKey: ZGRZJJCEWOMFMK-UHFFFAOYSA-N
• XLogP: 7.26
• 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	613.50
LogP ≤ 5	7.26
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-(2,4-dichlorophenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 4076029) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

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

The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is Cc1cccc2c(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc(-c3ccc(N4C(=O)C5CC=CC(C)C5C4=O)cc3)nc12.

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

The InChIKey is ZGRZJJCEWOMFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26Cl2N2O5/c1-18-5-3-8-25-30(18)33(41)38(32(25)40)22-12-9-20(10-13-22)28-16-26(23-7-4-6-19(2)31(23)37-28)34(42)43-17-29(39)24-14-11-21(35)15-27(24)36/h3-7,9-16,18,25,30H,8,17H2,1-2H3.

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

[2-(2,4-dichlorophenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 613.50 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4076029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).