N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-nitrobenzamide

C25H22Cl2N4O6 — CID 126266144

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

N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-nitrobenzamide (PubChem CID 126266144) has the molecular formula C25H22Cl2N4O6 and a molecular weight of 545.38 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-nitrobenzamide
• PubChem CID: 126266144
• Molecular Formula: C25H22Cl2N4O6
• Molecular Weight: 545.38 g/mol
• Exact Mass: 544.09
• IUPAC Name: N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-nitrobenzamide
• SMILES: CCOc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C25H22Cl2N4O6/c1-3-36-22-11-16(13-28-30-25(33)17-5-8-19(9-6-17)31(34)35)10-21(27)24(22)37-14-23(32)29-18-7-4-15(2)20(26)12-18/h4-13H,3,14H2,1-2H3,(H,29,32)(H,30,33)/b28-13+
• InChIKey: INKQRCFXVPXDEX-XODNFHPESA-N
• XLogP: 5.39
• TPSA: 132.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.38
LogP ≤ 5	5.39
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-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-nitrobenzamide?

The IUPAC name of N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-nitrobenzamide (CID 126266144) is N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-nitrobenzamide.

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

The canonical SMILES for N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-nitrobenzamide is CCOc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1.

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

The InChIKey is INKQRCFXVPXDEX-XODNFHPESA-N. The full InChI is InChI=1S/C25H22Cl2N4O6/c1-3-36-22-11-16(13-28-30-25(33)17-5-8-19(9-6-17)31(34)35)10-21(27)24(22)37-14-23(32)29-18-7-4-15(2)20(26)12-18/h4-13H,3,14H2,1-2H3,(H,29,32)(H,30,33)/b28-13+.

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

N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-nitrobenzamide has a molecular weight of 545.38 g/mol, XLogP of 5.39, 10 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-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 126266144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).