propan-2-yl 2-[4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

C29H26BrNO5 — CID 108713756

About propan-2-yl 2-[4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

propan-2-yl 2-[4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (PubChem CID 108713756) has the molecular formula C29H26BrNO5 and a molecular weight of 548.43 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
• PubChem CID: 108713756
• Molecular Formula: C29H26BrNO5
• Molecular Weight: 548.43 g/mol
• Exact Mass: 547.10
• IUPAC Name: propan-2-yl 2-[4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
• SMILES: Cc1cccc(C2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2c2ccc(CC(=O)OC(C)C)cc2)c1
• InChI: InChI=1S/C29H26BrNO5/c1-17(2)36-24(32)16-19-7-13-23(14-8-19)31-26(21-6-4-5-18(3)15-21)25(28(34)29(31)35)27(33)20-9-11-22(30)12-10-20/h4-15,17,26,33H,16H2,1-3H3/b27-25-
• InChIKey: CEBYBSMSSZIEGP-RFBIWTDZSA-N
• XLogP: 5.88
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.43
LogP ≤ 5	5.88
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 propan-2-yl 2-[4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

The IUPAC name of propan-2-yl 2-[4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (CID 108713756) is propan-2-yl 2-[4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

What is the SMILES notation for propan-2-yl 2-[4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

The canonical SMILES for propan-2-yl 2-[4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is Cc1cccc(C2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2c2ccc(CC(=O)OC(C)C)cc2)c1.

What is the InChIKey of propan-2-yl 2-[4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

The InChIKey is CEBYBSMSSZIEGP-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H26BrNO5/c1-17(2)36-24(32)16-19-7-13-23(14-8-19)31-26(21-6-4-5-18(3)15-21)25(28(34)29(31)35)27(33)20-9-11-22(30)12-10-20/h4-15,17,26,33H,16H2,1-3H3/b27-25-.

What are the key properties of propan-2-yl 2-[4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

propan-2-yl 2-[4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate has a molecular weight of 548.43 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108713756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).