[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-8-chloroquinoline-4-carboxylate

C32H22ClFN2O5 — CID 98106579

About [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-8-chloroquinoline-4-carboxylate

[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-8-chloroquinoline-4-carboxylate (PubChem CID 98106579) has the molecular formula C32H22ClFN2O5 and a molecular weight of 568.99 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-8-chloroquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-8-chloroquinoline-4-carboxylate
• PubChem CID: 98106579
• Molecular Formula: C32H22ClFN2O5
• Molecular Weight: 568.99 g/mol
• Exact Mass: 568.12
• IUPAC Name: [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-8-chloroquinoline-4-carboxylate
• SMILES: O=C(COC(=O)c1cc(-c2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)nc2c(Cl)cccc12)c1ccc(F)cc1
• InChI: InChI=1S/C32H22ClFN2O5/c33-26-7-3-6-22-25(32(40)41-17-28(37)19-8-12-20(34)13-9-19)16-27(35-29(22)26)18-10-14-21(15-11-18)36-30(38)23-4-1-2-5-24(23)31(36)39/h1-3,6-16,23-24H,4-5,17H2/t23-,24+
• InChIKey: WZDHRVMWZXZOIY-PSWAGMNNSA-N
• XLogP: 6.19
• 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	568.99
LogP ≤ 5	6.19
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-fluorophenyl)-2-oxoethyl] 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-8-chloroquinoline-4-carboxylate?

The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-8-chloroquinoline-4-carboxylate (CID 98106579) is [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-8-chloroquinoline-4-carboxylate.

What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-8-chloroquinoline-4-carboxylate?

The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-8-chloroquinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)nc2c(Cl)cccc12)c1ccc(F)cc1.

What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-8-chloroquinoline-4-carboxylate?

The InChIKey is WZDHRVMWZXZOIY-PSWAGMNNSA-N. The full InChI is InChI=1S/C32H22ClFN2O5/c33-26-7-3-6-22-25(32(40)41-17-28(37)19-8-12-20(34)13-9-19)16-27(35-29(22)26)18-10-14-21(15-11-18)36-30(38)23-4-1-2-5-24(23)31(36)39/h1-3,6-16,23-24H,4-5,17H2/t23-,24+.

What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-8-chloroquinoline-4-carboxylate?

[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-8-chloroquinoline-4-carboxylate has a molecular weight of 568.99 g/mol, XLogP of 6.19, 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] 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-8-chloroquinoline-4-carboxylate is sourced from PubChem (CID 98106579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).