(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione

C29H28BrNO5 — CID 108699826

About (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108699826) has the molecular formula C29H28BrNO5 and a molecular weight of 550.45 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108699826
• Molecular Formula: C29H28BrNO5
• Molecular Weight: 550.45 g/mol
• Exact Mass: 549.12
• IUPAC Name: (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2/C(=C(/O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2Cc2ccc(OC(C)C)cc2)c1
• InChI: InChI=1S/C29H28BrNO5/c1-17(2)36-22-11-8-19(9-12-22)16-31-26(20-6-5-7-23(15-20)35-4)25(28(33)29(31)34)27(32)21-10-13-24(30)18(3)14-21/h5-15,17,26,32H,16H2,1-4H3/b27-25-
• InChIKey: IJMQMDMGTDZWPI-RFBIWTDZSA-N
• XLogP: 6.18
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.45
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108699826) is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(/O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2Cc2ccc(OC(C)C)cc2)c1.

What is the InChIKey of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione?

The InChIKey is IJMQMDMGTDZWPI-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H28BrNO5/c1-17(2)36-22-11-8-19(9-12-22)16-31-26(20-6-5-7-23(15-20)35-4)25(28(33)29(31)34)27(32)21-10-13-24(30)18(3)14-21/h5-15,17,26,32H,16H2,1-4H3/b27-25-.

What are the key properties of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione?

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 550.45 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108699826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).