N-[(E)-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

C24H20ClFN4O6 — CID 126378612

About N-[(E)-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

N-[(E)-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (PubChem CID 126378612) has the molecular formula C24H20ClFN4O6 and a molecular weight of 514.90 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
• PubChem CID: 126378612
• Molecular Formula: C24H20ClFN4O6
• Molecular Weight: 514.90 g/mol
• Exact Mass: 514.11
• IUPAC Name: N-[(E)-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
• SMILES: COc1cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc(Cl)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C24H20ClFN4O6/c1-35-21-11-15(13-27-29-22(31)12-16-4-2-3-5-20(16)30(33)34)10-19(25)24(21)36-14-23(32)28-18-8-6-17(26)7-9-18/h2-11,13H,12,14H2,1H3,(H,28,32)(H,29,31)/b27-13+
• InChIKey: XRSMDCJIJZTJNF-UVHMKAGCSA-N
• XLogP: 4.11
• TPSA: 132.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.90
LogP ≤ 5	4.11
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-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?

The IUPAC name of N-[(E)-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (CID 126378612) is N-[(E)-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.

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

The canonical SMILES for N-[(E)-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is COc1cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc(Cl)c1OCC(=O)Nc1ccc(F)cc1.

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

The InChIKey is XRSMDCJIJZTJNF-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H20ClFN4O6/c1-35-21-11-15(13-27-29-22(31)12-16-4-2-3-5-20(16)30(33)34)10-19(25)24(21)36-14-23(32)28-18-8-6-17(26)7-9-18/h2-11,13H,12,14H2,1H3,(H,28,32)(H,29,31)/b27-13+.

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

N-[(E)-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide has a molecular weight of 514.90 g/mol, XLogP of 4.11, 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-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 126378612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).