2-bromo-N-[(Z)-1-(3-nitrophenyl)-3-(4-octoxyanilino)-3-oxoprop-1-en-2-yl]benzamide

C30H32BrN3O5 — CID 46496797

About 2-bromo-N-[(Z)-1-(3-nitrophenyl)-3-(4-octoxyanilino)-3-oxoprop-1-en-2-yl]benzamide

2-bromo-N-[(Z)-1-(3-nitrophenyl)-3-(4-octoxyanilino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 46496797) has the molecular formula C30H32BrN3O5 and a molecular weight of 594.51 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-1-(3-nitrophenyl)-3-(4-octoxyanilino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[(Z)-1-(3-nitrophenyl)-3-(4-octoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 46496797
• Molecular Formula: C30H32BrN3O5
• Molecular Weight: 594.51 g/mol
• Exact Mass: 593.15
• IUPAC Name: 2-bromo-N-[(Z)-1-(3-nitrophenyl)-3-(4-octoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCCCCCCCOc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2Br)cc1
• InChI: InChI=1S/C30H32BrN3O5/c1-2-3-4-5-6-9-19-39-25-17-15-23(16-18-25)32-30(36)28(21-22-11-10-12-24(20-22)34(37)38)33-29(35)26-13-7-8-14-27(26)31/h7-8,10-18,20-21H,2-6,9,19H2,1H3,(H,32,36)(H,33,35)/b28-21-
• InChIKey: PBGKUXNTJOWBAN-HFTWOUSFSA-N
• XLogP: 7.51
• TPSA: 110.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.51
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-bromo-N-[(Z)-1-(3-nitrophenyl)-3-(4-octoxyanilino)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of 2-bromo-N-[(Z)-1-(3-nitrophenyl)-3-(4-octoxyanilino)-3-oxoprop-1-en-2-yl]benzamide (CID 46496797) is 2-bromo-N-[(Z)-1-(3-nitrophenyl)-3-(4-octoxyanilino)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for 2-bromo-N-[(Z)-1-(3-nitrophenyl)-3-(4-octoxyanilino)-3-oxoprop-1-en-2-yl]benzamide is CCCCCCCCOc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2Br)cc1.

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

The InChIKey is PBGKUXNTJOWBAN-HFTWOUSFSA-N. The full InChI is InChI=1S/C30H32BrN3O5/c1-2-3-4-5-6-9-19-39-25-17-15-23(16-18-25)32-30(36)28(21-22-11-10-12-24(20-22)34(37)38)33-29(35)26-13-7-8-14-27(26)31/h7-8,10-18,20-21H,2-6,9,19H2,1H3,(H,32,36)(H,33,35)/b28-21-.

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

2-bromo-N-[(Z)-1-(3-nitrophenyl)-3-(4-octoxyanilino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 594.51 g/mol, XLogP of 7.51, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[(Z)-1-(3-nitrophenyl)-3-(4-octoxyanilino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 46496797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).