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

C28H25ClN2O6 — CID 108668056

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

N-[3-[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108668056) has the molecular formula C28H25ClN2O6 and a molecular weight of 520.97 g/mol. Its IUPAC name is N-[3-[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• PubChem CID: 108668056
• Molecular Formula: C28H25ClN2O6
• Molecular Weight: 520.97 g/mol
• Exact Mass: 520.14
• IUPAC Name: N-[3-[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• SMILES: COc1ccccc1C1/C(=C(\O)c2cc(C)cc(Cl)c2OC)C(=O)C(=O)N1c1cccc(NC(C)=O)c1
• InChI: InChI=1S/C28H25ClN2O6/c1-15-12-20(27(37-4)21(29)13-15)25(33)23-24(19-10-5-6-11-22(19)36-3)31(28(35)26(23)34)18-9-7-8-17(14-18)30-16(2)32/h5-14,24,33H,1-4H3,(H,30,32)/b25-23+
• InChIKey: OPIKKBRBOGPSTJ-WJTDDFOZSA-N
• XLogP: 5.25
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.97
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[3-[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[3-[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108668056) is N-[3-[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

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

The canonical SMILES for N-[3-[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is COc1ccccc1C1/C(=C(\O)c2cc(C)cc(Cl)c2OC)C(=O)C(=O)N1c1cccc(NC(C)=O)c1.

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

The InChIKey is OPIKKBRBOGPSTJ-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25ClN2O6/c1-15-12-20(27(37-4)21(29)13-15)25(33)23-24(19-10-5-6-11-22(19)36-3)31(28(35)26(23)34)18-9-7-8-17(14-18)30-16(2)32/h5-14,24,33H,1-4H3,(H,30,32)/b25-23+.

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

N-[3-[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 520.97 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108668056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).