3-[6-[4-(4-bromophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H19BrF2N2O4 — CID 158611646

About 3-[6-[4-(4-bromophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-(4-bromophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 158611646) has the molecular formula C23H19BrF2N2O4 and a molecular weight of 505.32 g/mol. Its IUPAC name is 3-[6-[4-(4-bromophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-(4-bromophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 158611646
• Molecular Formula: C23H19BrF2N2O4
• Molecular Weight: 505.32 g/mol
• Exact Mass: 504.05
• IUPAC Name: 3-[6-[4-(4-bromophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(CCC(=O)C(F)(F)c4ccc(Br)cc4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C23H19BrF2N2O4/c24-16-5-3-15(4-6-16)23(25,26)19(29)9-2-13-1-7-17-14(11-13)12-28(22(17)32)18-8-10-20(30)27-21(18)31/h1,3-7,11,18H,2,8-10,12H2,(H,27,30,31)
• InChIKey: HWXGIFMSKACCPY-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.32
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(4-bromophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-(4-bromophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 158611646) is 3-[6-[4-(4-bromophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-(4-bromophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-(4-bromophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CCC(=O)C(F)(F)c4ccc(Br)cc4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4-(4-bromophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is HWXGIFMSKACCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF2N2O4/c24-16-5-3-15(4-6-16)23(25,26)19(29)9-2-13-1-7-17-14(11-13)12-28(22(17)32)18-8-10-20(30)27-21(18)31/h1,3-7,11,18H,2,8-10,12H2,(H,27,30,31).

What are the key properties of 3-[6-[4-(4-bromophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-(4-bromophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 505.32 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-(4-bromophenyl)-4,4-difluoro-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 158611646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).