[2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

C32H22Br2ClFN2O5 — CID 4612641

About [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

[2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4612641) has the molecular formula C32H22Br2ClFN2O5 and a molecular weight of 728.80 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 4612641
• Molecular Formula: C32H22Br2ClFN2O5
• Molecular Weight: 728.80 g/mol
• Exact Mass: 725.96
• IUPAC Name: [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: O=C(COC(=O)c1cc(-c2ccc(N3C(=O)C4CC(Br)C(Br)CC4C3=O)cc2)nc2c(Cl)cccc12)c1ccc(F)cc1
• InChI: InChI=1S/C32H22Br2ClFN2O5/c33-24-12-21-22(13-25(24)34)31(41)38(30(21)40)19-10-6-16(7-11-19)27-14-23(20-2-1-3-26(35)29(20)37-27)32(42)43-15-28(39)17-4-8-18(36)9-5-17/h1-11,14,21-22,24-25H,12-13,15H2
• InChIKey: ZQENXLLGXQIWTB-UHFFFAOYSA-N
• XLogP: 7.16
• 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	728.80
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 4612641) is [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2ccc(N3C(=O)C4CC(Br)C(Br)CC4C3=O)cc2)nc2c(Cl)cccc12)c1ccc(F)cc1.

What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is ZQENXLLGXQIWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22Br2ClFN2O5/c33-24-12-21-22(13-25(24)34)31(41)38(30(21)40)19-10-6-16(7-11-19)27-14-23(20-2-1-3-26(35)29(20)37-27)32(42)43-15-28(39)17-4-8-18(36)9-5-17/h1-11,14,21-22,24-25H,12-13,15H2.

What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

[2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 728.80 g/mol, XLogP of 7.16, 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] 8-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4612641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).