N-[3-(naphthalen-2-ylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C26H19N3O4 — CID 1336158

About N-[3-(naphthalen-2-ylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-(naphthalen-2-ylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 1336158) has the molecular formula C26H19N3O4 and a molecular weight of 437.46 g/mol. Its IUPAC name is N-[3-(naphthalen-2-ylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(naphthalen-2-ylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 1336158
• Molecular Formula: C26H19N3O4
• Molecular Weight: 437.46 g/mol
• Exact Mass: 437.14
• IUPAC Name: N-[3-(naphthalen-2-ylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc2ccccc2c1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C26H19N3O4/c30-25(20-7-2-1-3-8-20)28-24(16-18-10-14-23(15-11-18)29(32)33)26(31)27-22-13-12-19-6-4-5-9-21(19)17-22/h1-17H,(H,27,31)(H,28,30)
• InChIKey: HIKYSMKMONIZBN-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 101.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.46
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[3-(naphthalen-2-ylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[3-(naphthalen-2-ylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 1336158) is N-[3-(naphthalen-2-ylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[3-(naphthalen-2-ylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[3-(naphthalen-2-ylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc2ccccc2c1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[3-(naphthalen-2-ylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is HIKYSMKMONIZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O4/c30-25(20-7-2-1-3-8-20)28-24(16-18-10-14-23(15-11-18)29(32)33)26(31)27-22-13-12-19-6-4-5-9-21(19)17-22/h1-17H,(H,27,31)(H,28,30).

What are the key properties of N-[3-(naphthalen-2-ylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[3-(naphthalen-2-ylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 437.46 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(naphthalen-2-ylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 1336158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).