N-[(Z)-3-[(4-methylphenyl)methylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

C28H23N3O5 — CID 2131805

About N-[(Z)-3-[(4-methylphenyl)methylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[(4-methylphenyl)methylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 2131805) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is N-[(Z)-3-[(4-methylphenyl)methylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[(4-methylphenyl)methylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 2131805
• Molecular Formula: C28H23N3O5
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.16
• IUPAC Name: N-[(Z)-3-[(4-methylphenyl)methylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(CNC(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)NC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C28H23N3O5/c1-19-10-12-20(13-11-19)18-29-28(33)25(30-27(32)21-6-3-2-4-7-21)17-24-14-15-26(36-24)22-8-5-9-23(16-22)31(34)35/h2-17H,18H2,1H3,(H,29,33)(H,30,32)/b25-17-
• InChIKey: HQRRUNVEOSXHBE-UQQQWYQISA-N
• XLogP: 5.25
• TPSA: 114.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(Z)-3-[(4-methylphenyl)methylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[(4-methylphenyl)methylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (CID 2131805) is N-[(Z)-3-[(4-methylphenyl)methylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[(4-methylphenyl)methylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[(4-methylphenyl)methylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(CNC(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)NC(=O)c2ccccc2)cc1.

What is the InChIKey of N-[(Z)-3-[(4-methylphenyl)methylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is HQRRUNVEOSXHBE-UQQQWYQISA-N. The full InChI is InChI=1S/C28H23N3O5/c1-19-10-12-20(13-11-19)18-29-28(33)25(30-27(32)21-6-3-2-4-7-21)17-24-14-15-26(36-24)22-8-5-9-23(16-22)31(34)35/h2-17H,18H2,1H3,(H,29,33)(H,30,32)/b25-17-.

What are the key properties of N-[(Z)-3-[(4-methylphenyl)methylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[(4-methylphenyl)methylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 481.51 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[(4-methylphenyl)methylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2131805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).