N-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C28H25ClN2O7 — CID 108667735

About N-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

N-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108667735) has the molecular formula C28H25ClN2O7 and a molecular weight of 536.97 g/mol. Its IUPAC name is N-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• PubChem CID: 108667735
• Molecular Formula: C28H25ClN2O7
• Molecular Weight: 536.97 g/mol
• Exact Mass: 536.14
• IUPAC Name: N-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• SMILES: COc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)C2c2ccccc2OC)cc1Cl
• InChI: InChI=1S/C28H25ClN2O7/c1-15(32)30-16-9-11-17(12-10-16)31-25(18-7-5-6-8-21(18)36-2)24(27(34)28(31)35)26(33)19-13-20(29)23(38-4)14-22(19)37-3/h5-14,25,33H,1-4H3,(H,30,32)/b26-24+
• InChIKey: PFXAHTIWWSZJGB-SHHOIMCASA-N
• XLogP: 4.95
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.97
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
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 N-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108667735) is N-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

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

The canonical SMILES for N-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is COc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)C2c2ccccc2OC)cc1Cl.

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

The InChIKey is PFXAHTIWWSZJGB-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25ClN2O7/c1-15(32)30-16-9-11-17(12-10-16)31-25(18-7-5-6-8-21(18)36-2)24(27(34)28(31)35)26(33)19-13-20(29)23(38-4)14-22(19)37-3/h5-14,25,33H,1-4H3,(H,30,32)/b26-24+.

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

N-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 536.97 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108667735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).