N-(4-chlorophenyl)-2-[(4E)-4-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide

C28H31ClN4O4 — CID 50869836

About N-(4-chlorophenyl)-2-[(4E)-4-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide

N-(4-chlorophenyl)-2-[(4E)-4-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 50869836) has the molecular formula C28H31ClN4O4 and a molecular weight of 523.03 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(4E)-4-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[(4E)-4-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
• PubChem CID: 50869836
• Molecular Formula: C28H31ClN4O4
• Molecular Weight: 523.03 g/mol
• Exact Mass: 522.20
• IUPAC Name: N-(4-chlorophenyl)-2-[(4E)-4-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
• SMILES: CCCN1c2cc(OC)c(/C=C3/NC(=O)N(CC(=O)Nc4ccc(Cl)cc4)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C28H31ClN4O4/c1-6-11-33-23-14-24(37-5)18(12-21(23)17(2)15-28(33,3)4)13-22-26(35)32(27(36)31-22)16-25(34)30-20-9-7-19(29)8-10-20/h7-10,12-15H,6,11,16H2,1-5H3,(H,30,34)(H,31,36)/b22-13+
• InChIKey: GITQUMAZDIPEII-LPYMAVHISA-N
• XLogP: 5.29
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.03
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(4E)-4-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[(4E)-4-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide (CID 50869836) is N-(4-chlorophenyl)-2-[(4E)-4-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-[(4E)-4-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?

The canonical SMILES for N-(4-chlorophenyl)-2-[(4E)-4-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide is CCCN1c2cc(OC)c(/C=C3/NC(=O)N(CC(=O)Nc4ccc(Cl)cc4)C3=O)cc2C(C)=CC1(C)C.

What is the InChIKey of N-(4-chlorophenyl)-2-[(4E)-4-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?

The InChIKey is GITQUMAZDIPEII-LPYMAVHISA-N. The full InChI is InChI=1S/C28H31ClN4O4/c1-6-11-33-23-14-24(37-5)18(12-21(23)17(2)15-28(33,3)4)13-22-26(35)32(27(36)31-22)16-25(34)30-20-9-7-19(29)8-10-20/h7-10,12-15H,6,11,16H2,1-5H3,(H,30,34)(H,31,36)/b22-13+.

What are the key properties of N-(4-chlorophenyl)-2-[(4E)-4-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?

N-(4-chlorophenyl)-2-[(4E)-4-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 523.03 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[(4E)-4-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 50869836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).