N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide

C23H18Cl2N4O6 — CID 126278176

About N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide

N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide (PubChem CID 126278176) has the molecular formula C23H18Cl2N4O6 and a molecular weight of 517.33 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
• PubChem CID: 126278176
• Molecular Formula: C23H18Cl2N4O6
• Molecular Weight: 517.33 g/mol
• Exact Mass: 516.06
• IUPAC Name: N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
• SMILES: COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C23H18Cl2N4O6/c1-34-20-10-14(12-26-28-23(31)15-3-2-4-18(11-15)29(32)33)9-19(25)22(20)35-13-21(30)27-17-7-5-16(24)6-8-17/h2-12H,13H2,1H3,(H,27,30)(H,28,31)/b26-12+
• InChIKey: XPNCOGRFMMJSHJ-RPPGKUMJSA-N
• XLogP: 4.69
• TPSA: 132.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.33
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide?

The IUPAC name of N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide (CID 126278176) is N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide.

What is the SMILES notation for N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide?

The canonical SMILES for N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide is COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide?

The InChIKey is XPNCOGRFMMJSHJ-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H18Cl2N4O6/c1-34-20-10-14(12-26-28-23(31)15-3-2-4-18(11-15)29(32)33)9-19(25)22(20)35-13-21(30)27-17-7-5-16(24)6-8-17/h2-12H,13H2,1H3,(H,27,30)(H,28,31)/b26-12+.

What are the key properties of N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide?

N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide has a molecular weight of 517.33 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 126278176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).