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

C33H25ClN2O5 — CID 98106574

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

[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate (PubChem CID 98106574) 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-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate
• PubChem CID: 98106574
• Molecular Formula: C33H25ClN2O5
• Molecular Weight: 565.03 g/mol
• Exact Mass: 564.15
• IUPAC Name: [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate
• SMILES: C[C@H]1C=CC[C@H]2C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5ccc(Cl)cc5)c5ccccc5n4)cc3)C(=O)[C@H]12
• InChI: InChI=1S/C33H25ClN2O5/c1-19-5-4-7-25-30(19)32(39)36(31(25)38)23-15-11-20(12-16-23)28-17-26(24-6-2-3-8-27(24)35-28)33(40)41-18-29(37)21-9-13-22(34)14-10-21/h2-6,8-17,19,25,30H,7,18H2,1H3/t19-,25+,30+/m0/s1
• InChIKey: ZRNABWVVPBFNEU-JDFKUVRLSA-N
• XLogP: 6.30
• 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	6.30
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-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate (CID 98106574) is [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate.

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

The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate is C[C@H]1C=CC[C@H]2C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5ccc(Cl)cc5)c5ccccc5n4)cc3)C(=O)[C@H]12.

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

The InChIKey is ZRNABWVVPBFNEU-JDFKUVRLSA-N. The full InChI is InChI=1S/C33H25ClN2O5/c1-19-5-4-7-25-30(19)32(39)36(31(25)38)23-15-11-20(12-16-23)28-17-26(24-6-2-3-8-27(24)35-28)33(40)41-18-29(37)21-9-13-22(34)14-10-21/h2-6,8-17,19,25,30H,7,18H2,1H3/t19-,25+,30+/m0/s1.

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

[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(3aR,4S,7aR)-4-methyl-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 6.30, 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-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 98106574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).