N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide

C25H30ClFN4O6 — CID 126168058

About N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide

N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide (PubChem CID 126168058) has the molecular formula C25H30ClFN4O6 and a molecular weight of 536.99 g/mol. Its IUPAC name is N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
• PubChem CID: 126168058
• Molecular Formula: C25H30ClFN4O6
• Molecular Weight: 536.99 g/mol
• Exact Mass: 536.18
• IUPAC Name: N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
• SMILES: CCOc1cc(/C=N\NC(=O)C(=O)NCCCOC(C)C)cc(Cl)c1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C25H30ClFN4O6/c1-4-35-21-13-17(14-29-31-25(34)24(33)28-10-7-11-36-16(2)3)12-18(26)23(21)37-15-22(32)30-20-9-6-5-8-19(20)27/h5-6,8-9,12-14,16H,4,7,10-11,15H2,1-3H3,(H,28,33)(H,30,32)(H,31,34)/b29-14-
• InChIKey: ZGQMLRNPRNKKPD-NUJZUDFISA-N
• XLogP: 3.28
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.99
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-propan-2-yloxypropyl)oxamide?

The IUPAC name of N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide (CID 126168058) is N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide.

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

The canonical SMILES for N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide is CCOc1cc(/C=N\NC(=O)C(=O)NCCCOC(C)C)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-(3-propan-2-yloxypropyl)oxamide?

The InChIKey is ZGQMLRNPRNKKPD-NUJZUDFISA-N. The full InChI is InChI=1S/C25H30ClFN4O6/c1-4-35-21-13-17(14-29-31-25(34)24(33)28-10-7-11-36-16(2)3)12-18(26)23(21)37-15-22(32)30-20-9-6-5-8-19(20)27/h5-6,8-9,12-14,16H,4,7,10-11,15H2,1-3H3,(H,28,33)(H,30,32)(H,31,34)/b29-14-.

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

N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide has a molecular weight of 536.99 g/mol, XLogP of 3.28, 13 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-(3-propan-2-yloxypropyl)oxamide is sourced from PubChem (CID 126168058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).