[4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

C35H22BrCl2FN2O5 — CID 4233025

About [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

[4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 4233025) has the molecular formula C35H22BrCl2FN2O5 and a molecular weight of 720.38 g/mol. Its IUPAC name is [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 4233025
• Molecular Formula: C35H22BrCl2FN2O5
• Molecular Weight: 720.38 g/mol
• Exact Mass: 718.01
• IUPAC Name: [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: Cc1c(Cl)c(Br)cc2c(C(=O)OC(CCCl)C(=O)c3ccc(F)cc3)cc(-c3ccc(N4C(=O)c5ccccc5C4=O)cc3)nc12
• InChI: InChI=1S/C35H22BrCl2FN2O5/c1-18-30(38)27(36)16-25-26(35(45)46-29(14-15-37)32(42)20-6-10-21(39)11-7-20)17-28(40-31(18)25)19-8-12-22(13-9-19)41-33(43)23-4-2-3-5-24(23)34(41)44/h2-13,16-17,29H,14-15H2,1H3
• InChIKey: YHEXZRWLLXIOGF-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.38
LogP ≤ 5	8.60
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 [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 4233025) is [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

What is the SMILES notation for [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The canonical SMILES for [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is Cc1c(Cl)c(Br)cc2c(C(=O)OC(CCCl)C(=O)c3ccc(F)cc3)cc(-c3ccc(N4C(=O)c5ccccc5C4=O)cc3)nc12.

What is the InChIKey of [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The InChIKey is YHEXZRWLLXIOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22BrCl2FN2O5/c1-18-30(38)27(36)16-25-26(35(45)46-29(14-15-37)32(42)20-6-10-21(39)11-7-20)17-28(40-31(18)25)19-8-12-22(13-9-19)41-33(43)23-4-2-3-5-24(23)34(41)44/h2-13,16-17,29H,14-15H2,1H3.

What are the key properties of [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

[4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 720.38 g/mol, XLogP of 8.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 4233025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).