N-(3-methylphenyl)-2-[(4E)-4-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide

C30H24N4O6 — CID 126104066

About N-(3-methylphenyl)-2-[(4E)-4-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide

N-(3-methylphenyl)-2-[(4E)-4-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 126104066) has the molecular formula C30H24N4O6 and a molecular weight of 536.54 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[(4E)-4-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-methylphenyl)-2-[(4E)-4-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
• PubChem CID: 126104066
• Molecular Formula: C30H24N4O6
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.17
• IUPAC Name: N-(3-methylphenyl)-2-[(4E)-4-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
• SMILES: Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3c(OCc4cccc([N+](=O)[O-])c4)ccc4ccccc34)C2=O)c1
• InChI: InChI=1S/C30H24N4O6/c1-19-6-4-9-22(14-19)31-28(35)17-33-29(36)26(32-30(33)37)16-25-24-11-3-2-8-21(24)12-13-27(25)40-18-20-7-5-10-23(15-20)34(38)39/h2-16H,17-18H2,1H3,(H,31,35)(H,32,37)/b26-16+
• InChIKey: NJULSTSAMWTDNV-WGOQTCKBSA-N
• XLogP: 5.17
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[(4E)-4-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?

The IUPAC name of N-(3-methylphenyl)-2-[(4E)-4-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide (CID 126104066) is N-(3-methylphenyl)-2-[(4E)-4-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide.

What is the SMILES notation for N-(3-methylphenyl)-2-[(4E)-4-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?

The canonical SMILES for N-(3-methylphenyl)-2-[(4E)-4-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide is Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3c(OCc4cccc([N+](=O)[O-])c4)ccc4ccccc34)C2=O)c1.

What is the InChIKey of N-(3-methylphenyl)-2-[(4E)-4-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?

The InChIKey is NJULSTSAMWTDNV-WGOQTCKBSA-N. The full InChI is InChI=1S/C30H24N4O6/c1-19-6-4-9-22(14-19)31-28(35)17-33-29(36)26(32-30(33)37)16-25-24-11-3-2-8-21(24)12-13-27(25)40-18-20-7-5-10-23(15-20)34(38)39/h2-16H,17-18H2,1H3,(H,31,35)(H,32,37)/b26-16+.

What are the key properties of N-(3-methylphenyl)-2-[(4E)-4-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?

N-(3-methylphenyl)-2-[(4E)-4-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 536.54 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylphenyl)-2-[(4E)-4-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 126104066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).