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

C34H28N2O3 — CID 5291525

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

(3Z)-3-[(2-methoxyphenyl)methylidene]-1,5-bis(4-methylphenyl)-4-phenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione (PubChem CID 5291525) has the molecular formula C34H28N2O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is (3Z)-3-[(2-methoxyphenyl)methylidene]-1,5-bis(4-methylphenyl)-4-phenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione.

Molecular Properties

• Compound Name: (3Z)-3-[(2-methoxyphenyl)methylidene]-1,5-bis(4-methylphenyl)-4-phenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione
• PubChem CID: 5291525
• Molecular Formula: C34H28N2O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.21
• IUPAC Name: (3Z)-3-[(2-methoxyphenyl)methylidene]-1,5-bis(4-methylphenyl)-4-phenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione
• SMILES: COc1ccccc1/C=C1\C(=O)N(c2ccc(C)cc2)C2=C1C(c1ccccc1)N(c1ccc(C)cc1)C2=O
• InChI: InChI=1S/C34H28N2O3/c1-22-13-17-26(18-14-22)35-31(24-9-5-4-6-10-24)30-28(21-25-11-7-8-12-29(25)39-3)33(37)36(32(30)34(35)38)27-19-15-23(2)16-20-27/h4-21,31H,1-3H3/b28-21-
• InChIKey: UNNMWQZNFPRWQD-HFTWOUSFSA-N
• XLogP: 6.78
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	6.78
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)-3-[(2-methoxyphenyl)methylidene]-1,5-bis(4-methylphenyl)-4-phenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione?

The IUPAC name of (3Z)-3-[(2-methoxyphenyl)methylidene]-1,5-bis(4-methylphenyl)-4-phenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione (CID 5291525) is (3Z)-3-[(2-methoxyphenyl)methylidene]-1,5-bis(4-methylphenyl)-4-phenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione.

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

The canonical SMILES for (3Z)-3-[(2-methoxyphenyl)methylidene]-1,5-bis(4-methylphenyl)-4-phenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione is COc1ccccc1/C=C1\C(=O)N(c2ccc(C)cc2)C2=C1C(c1ccccc1)N(c1ccc(C)cc1)C2=O.

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

The InChIKey is UNNMWQZNFPRWQD-HFTWOUSFSA-N. The full InChI is InChI=1S/C34H28N2O3/c1-22-13-17-26(18-14-22)35-31(24-9-5-4-6-10-24)30-28(21-25-11-7-8-12-29(25)39-3)33(37)36(32(30)34(35)38)27-19-15-23(2)16-20-27/h4-21,31H,1-3H3/b28-21-.

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

(3Z)-3-[(2-methoxyphenyl)methylidene]-1,5-bis(4-methylphenyl)-4-phenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione has a molecular weight of 512.61 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[(2-methoxyphenyl)methylidene]-1,5-bis(4-methylphenyl)-4-phenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione is sourced from PubChem (CID 5291525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).