methyl 2-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

C29H26ClNO7 — CID 108685012

About methyl 2-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

methyl 2-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (PubChem CID 108685012) has the molecular formula C29H26ClNO7 and a molecular weight of 535.98 g/mol. Its IUPAC name is methyl 2-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
• PubChem CID: 108685012
• Molecular Formula: C29H26ClNO7
• Molecular Weight: 535.98 g/mol
• Exact Mass: 535.14
• IUPAC Name: methyl 2-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)cc3OC)C2c2ccccc2C)cc1
• InChI: InChI=1S/C29H26ClNO7/c1-16-7-5-6-8-19(16)26-25(27(33)20-14-21(30)23(37-3)15-22(20)36-2)28(34)29(35)31(26)18-11-9-17(10-12-18)13-24(32)38-4/h5-12,14-15,26,33H,13H2,1-4H3/b27-25+
• InChIKey: IJVLJSACMHAJJA-IMVLJIQESA-N
• XLogP: 5.01
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.98
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 methyl 2-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (CID 108685012) is methyl 2-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is COC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)cc3OC)C2c2ccccc2C)cc1.

What is the InChIKey of methyl 2-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

The InChIKey is IJVLJSACMHAJJA-IMVLJIQESA-N. The full InChI is InChI=1S/C29H26ClNO7/c1-16-7-5-6-8-19(16)26-25(27(33)20-14-21(30)23(37-3)15-22(20)36-2)28(34)29(35)31(26)18-11-9-17(10-12-18)13-24(32)38-4/h5-12,14-15,26,33H,13H2,1-4H3/b27-25+.

What are the key properties of methyl 2-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

methyl 2-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate has a molecular weight of 535.98 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108685012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).