N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide

C23H18Br2N4O5 — CID 126278480

About N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide

N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide (PubChem CID 126278480) has the molecular formula C23H18Br2N4O5 and a molecular weight of 590.23 g/mol. Its IUPAC name is N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
• PubChem CID: 126278480
• Molecular Formula: C23H18Br2N4O5
• Molecular Weight: 590.23 g/mol
• Exact Mass: 587.96
• IUPAC Name: N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
• SMILES: Cc1cccc(NC(=O)COc2c(Br)cc(/C=N/NC(=O)c3cccc([N+](=O)[O-])c3)cc2Br)c1
• InChI: InChI=1S/C23H18Br2N4O5/c1-14-4-2-6-17(8-14)27-21(30)13-34-22-19(24)9-15(10-20(22)25)12-26-28-23(31)16-5-3-7-18(11-16)29(32)33/h2-12H,13H2,1H3,(H,27,30)(H,28,31)/b26-12+
• InChIKey: POMILXZMCVFMAV-RPPGKUMJSA-N
• XLogP: 5.21
• TPSA: 122.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.23
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide?

The IUPAC name of N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide (CID 126278480) is N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide.

What is the SMILES notation for N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide?

The canonical SMILES for N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide is Cc1cccc(NC(=O)COc2c(Br)cc(/C=N/NC(=O)c3cccc([N+](=O)[O-])c3)cc2Br)c1.

What is the InChIKey of N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide?

The InChIKey is POMILXZMCVFMAV-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H18Br2N4O5/c1-14-4-2-6-17(8-14)27-21(30)13-34-22-19(24)9-15(10-20(22)25)12-26-28-23(31)16-5-3-7-18(11-16)29(32)33/h2-12H,13H2,1H3,(H,27,30)(H,28,31)/b26-12+.

What are the key properties of N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide?

N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide has a molecular weight of 590.23 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 126278480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).