N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide

C24H19F2IN4O5 — CID 126177833

About N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide

N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide (PubChem CID 126177833) has the molecular formula C24H19F2IN4O5 and a molecular weight of 608.34 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
• PubChem CID: 126177833
• Molecular Formula: C24H19F2IN4O5
• Molecular Weight: 608.34 g/mol
• Exact Mass: 608.04
• IUPAC Name: N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
• SMILES: COc1cc(/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)cc(I)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C24H19F2IN4O5/c1-35-20-11-14(12-28-31-24(34)23(33)30-18-8-4-16(26)5-9-18)10-19(27)22(20)36-13-21(32)29-17-6-2-15(25)3-7-17/h2-12H,13H2,1H3,(H,29,32)(H,30,33)(H,31,34)/b28-12-
• InChIKey: DNDASALTJLUAOV-NVJOKUIPSA-N
• XLogP: 3.68
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.34
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?

The IUPAC name of N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide (CID 126177833) is N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide.

What is the SMILES notation for N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?

The canonical SMILES for N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide is COc1cc(/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)cc(I)c1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?

The InChIKey is DNDASALTJLUAOV-NVJOKUIPSA-N. The full InChI is InChI=1S/C24H19F2IN4O5/c1-35-20-11-14(12-28-31-24(34)23(33)30-18-8-4-16(26)5-9-18)10-19(27)22(20)36-13-21(32)29-17-6-2-15(25)3-7-17/h2-12H,13H2,1H3,(H,29,32)(H,30,33)(H,31,34)/b28-12-.

What are the key properties of N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?

N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide has a molecular weight of 608.34 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide is sourced from PubChem (CID 126177833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).