N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

C24H26ClFN4O6 — CID 126264963

About N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (PubChem CID 126264963) has the molecular formula C24H26ClFN4O6 and a molecular weight of 520.95 g/mol. Its IUPAC name is N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
• PubChem CID: 126264963
• Molecular Formula: C24H26ClFN4O6
• Molecular Weight: 520.95 g/mol
• Exact Mass: 520.15
• IUPAC Name: N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
• SMILES: CCOc1cc(/C=N\NC(=O)C(=O)NC[C@H]2CCCO2)cc(Cl)c1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C24H26ClFN4O6/c1-2-34-20-11-15(12-28-30-24(33)23(32)27-13-16-6-5-9-35-16)10-17(25)22(20)36-14-21(31)29-19-8-4-3-7-18(19)26/h3-4,7-8,10-12,16H,2,5-6,9,13-14H2,1H3,(H,27,32)(H,29,31)(H,30,33)/b28-12-/t16-/m1/s1
• InChIKey: VJYIVLSBTBCFPO-NHRHHVFYSA-N
• XLogP: 2.64
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.95
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?

The IUPAC name of N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (CID 126264963) is N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.

What is the SMILES notation for N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?

The canonical SMILES for N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)NC[C@H]2CCCO2)cc(Cl)c1OCC(=O)Nc1ccccc1F.

What is the InChIKey of N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?

The InChIKey is VJYIVLSBTBCFPO-NHRHHVFYSA-N. The full InChI is InChI=1S/C24H26ClFN4O6/c1-2-34-20-11-15(12-28-30-24(33)23(32)27-13-16-6-5-9-35-16)10-17(25)22(20)36-14-21(31)29-19-8-4-3-7-18(19)26/h3-4,7-8,10-12,16H,2,5-6,9,13-14H2,1H3,(H,27,32)(H,29,31)(H,30,33)/b28-12-/t16-/m1/s1.

What are the key properties of N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?

N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide has a molecular weight of 520.95 g/mol, XLogP of 2.64, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 126264963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).