(3aR,4S,6R,6aS)-2-(4-bromophenyl)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C23H20BrNO2 — CID 139250301

About (3aR,4S,6R,6aS)-2-(4-bromophenyl)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

(3aR,4S,6R,6aS)-2-(4-bromophenyl)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 139250301) has the molecular formula C23H20BrNO2 and a molecular weight of 422.32 g/mol. Its IUPAC name is (3aR,4S,6R,6aS)-2-(4-bromophenyl)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

• Compound Name: (3aR,4S,6R,6aS)-2-(4-bromophenyl)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
• PubChem CID: 139250301
• Molecular Formula: C23H20BrNO2
• Molecular Weight: 422.32 g/mol
• Exact Mass: 421.07
• IUPAC Name: (3aR,4S,6R,6aS)-2-(4-bromophenyl)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
• SMILES: C=C[C@H]1C[C@@H](/C=C/c2ccccc2)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21
• InChI: InChI=1S/C23H20BrNO2/c1-2-16-14-17(9-8-15-6-4-3-5-7-15)21-20(16)22(26)25(23(21)27)19-12-10-18(24)11-13-19/h2-13,16-17,20-21H,1,14H2/b9-8+/t16-,17+,20-,21+/m0/s1
• InChIKey: QNMGFPCYMFOWSJ-FTSREJJTSA-N
• XLogP: 5.09
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.32
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 (3aR,4S,6R,6aS)-2-(4-bromophenyl)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?

The IUPAC name of (3aR,4S,6R,6aS)-2-(4-bromophenyl)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 139250301) is (3aR,4S,6R,6aS)-2-(4-bromophenyl)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

What is the SMILES notation for (3aR,4S,6R,6aS)-2-(4-bromophenyl)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?

The canonical SMILES for (3aR,4S,6R,6aS)-2-(4-bromophenyl)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is C=C[C@H]1C[C@@H](/C=C/c2ccccc2)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21.

What is the InChIKey of (3aR,4S,6R,6aS)-2-(4-bromophenyl)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?

The InChIKey is QNMGFPCYMFOWSJ-FTSREJJTSA-N. The full InChI is InChI=1S/C23H20BrNO2/c1-2-16-14-17(9-8-15-6-4-3-5-7-15)21-20(16)22(26)25(23(21)27)19-12-10-18(24)11-13-19/h2-13,16-17,20-21H,1,14H2/b9-8+/t16-,17+,20-,21+/m0/s1.

What are the key properties of (3aR,4S,6R,6aS)-2-(4-bromophenyl)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?

(3aR,4S,6R,6aS)-2-(4-bromophenyl)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 422.32 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,6R,6aS)-2-(4-bromophenyl)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 139250301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).