[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[(3aR,5S,7aS)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

C31H27ClFNO5 — CID 98319636

About [(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[(3aR,5S,7aS)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[(3aR,5S,7aS)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (PubChem CID 98319636) has the molecular formula C31H27ClFNO5 and a molecular weight of 548.01 g/mol. Its IUPAC name is [(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[(3aR,5S,7aS)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

Molecular Properties

• Compound Name: [(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[(3aR,5S,7aS)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
• PubChem CID: 98319636
• Molecular Formula: C31H27ClFNO5
• Molecular Weight: 548.01 g/mol
• Exact Mass: 547.16
• IUPAC Name: [(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[(3aR,5S,7aS)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
• SMILES: O=C(O[C@@H](CCCl)C(=O)c1ccc(F)cc1)c1ccc(N2C(=O)[C@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)cc1
• InChI: InChI=1S/C31H27ClFNO5/c32-17-16-27(28(35)20-6-11-23(33)12-7-20)39-31(38)21-8-13-24(14-9-21)34-29(36)25-15-10-22(18-26(25)30(34)37)19-4-2-1-3-5-19/h1-9,11-14,22,25-27H,10,15-18H2/t22-,25-,26+,27-/m0/s1
• InChIKey: QPLKZPTUMFSLFP-IXDWGBGWSA-N
• XLogP: 5.94
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.01
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 [(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[(3aR,5S,7aS)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

The IUPAC name of [(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[(3aR,5S,7aS)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (CID 98319636) is [(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[(3aR,5S,7aS)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

What is the SMILES notation for [(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[(3aR,5S,7aS)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

The canonical SMILES for [(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[(3aR,5S,7aS)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is O=C(O[C@@H](CCCl)C(=O)c1ccc(F)cc1)c1ccc(N2C(=O)[C@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)cc1.

What is the InChIKey of [(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[(3aR,5S,7aS)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

The InChIKey is QPLKZPTUMFSLFP-IXDWGBGWSA-N. The full InChI is InChI=1S/C31H27ClFNO5/c32-17-16-27(28(35)20-6-11-23(33)12-7-20)39-31(38)21-8-13-24(14-9-21)34-29(36)25-15-10-22(18-26(25)30(34)37)19-4-2-1-3-5-19/h1-9,11-14,22,25-27H,10,15-18H2/t22-,25-,26+,27-/m0/s1.

What are the key properties of [(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[(3aR,5S,7aS)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[(3aR,5S,7aS)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate has a molecular weight of 548.01 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[(3aR,5S,7aS)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 98319636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).