(3Z)-4-(4-bromophenyl)-3-[(4-methoxyphenyl)methylidene]-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione

C32H23BrN2O3 — CID 5290790

About (3Z)-4-(4-bromophenyl)-3-[(4-methoxyphenyl)methylidene]-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione

(3Z)-4-(4-bromophenyl)-3-[(4-methoxyphenyl)methylidene]-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione (PubChem CID 5290790) has the molecular formula C32H23BrN2O3 and a molecular weight of 563.45 g/mol. Its IUPAC name is (3Z)-4-(4-bromophenyl)-3-[(4-methoxyphenyl)methylidene]-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione.

Molecular Properties

• Compound Name: (3Z)-4-(4-bromophenyl)-3-[(4-methoxyphenyl)methylidene]-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione
• PubChem CID: 5290790
• Molecular Formula: C32H23BrN2O3
• Molecular Weight: 563.45 g/mol
• Exact Mass: 562.09
• IUPAC Name: (3Z)-4-(4-bromophenyl)-3-[(4-methoxyphenyl)methylidene]-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione
• SMILES: COc1ccc(/C=C2\C(=O)N(c3ccccc3)C3=C2C(c2ccc(Br)cc2)N(c2ccccc2)C3=O)cc1
• InChI: InChI=1S/C32H23BrN2O3/c1-38-26-18-12-21(13-19-26)20-27-28-29(22-14-16-23(33)17-15-22)34(24-8-4-2-5-9-24)32(37)30(28)35(31(27)36)25-10-6-3-7-11-25/h2-20,29H,1H3/b27-20-
• InChIKey: BXJFFIDPKXVBOZ-OOAXWGSJSA-N
• XLogP: 6.93
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.45
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(4-bromophenyl)-3-[(4-methoxyphenyl)methylidene]-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione?

The IUPAC name of (3Z)-4-(4-bromophenyl)-3-[(4-methoxyphenyl)methylidene]-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione (CID 5290790) is (3Z)-4-(4-bromophenyl)-3-[(4-methoxyphenyl)methylidene]-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione.

What is the SMILES notation for (3Z)-4-(4-bromophenyl)-3-[(4-methoxyphenyl)methylidene]-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione?

The canonical SMILES for (3Z)-4-(4-bromophenyl)-3-[(4-methoxyphenyl)methylidene]-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione is COc1ccc(/C=C2\C(=O)N(c3ccccc3)C3=C2C(c2ccc(Br)cc2)N(c2ccccc2)C3=O)cc1.

What is the InChIKey of (3Z)-4-(4-bromophenyl)-3-[(4-methoxyphenyl)methylidene]-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione?

The InChIKey is BXJFFIDPKXVBOZ-OOAXWGSJSA-N. The full InChI is InChI=1S/C32H23BrN2O3/c1-38-26-18-12-21(13-19-26)20-27-28-29(22-14-16-23(33)17-15-22)34(24-8-4-2-5-9-24)32(37)30(28)35(31(27)36)25-10-6-3-7-11-25/h2-20,29H,1H3/b27-20-.

What are the key properties of (3Z)-4-(4-bromophenyl)-3-[(4-methoxyphenyl)methylidene]-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione?

(3Z)-4-(4-bromophenyl)-3-[(4-methoxyphenyl)methylidene]-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione has a molecular weight of 563.45 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-4-(4-bromophenyl)-3-[(4-methoxyphenyl)methylidene]-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione is sourced from PubChem (CID 5290790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).