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

C25H21BrFIN4O5 — CID 126169664

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

N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide (PubChem CID 126169664) has the molecular formula C25H21BrFIN4O5 and a molecular weight of 683.27 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
• PubChem CID: 126169664
• Molecular Formula: C25H21BrFIN4O5
• Molecular Weight: 683.27 g/mol
• Exact Mass: 681.97
• IUPAC Name: N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
• SMILES: COc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2F)cc(I)c1OCC(=O)Nc1ccc(Br)c(C)c1
• InChI: InChI=1S/C25H21BrFIN4O5/c1-14-9-16(7-8-17(14)26)30-22(33)13-37-23-19(28)10-15(11-21(23)36-2)12-29-32-25(35)24(34)31-20-6-4-3-5-18(20)27/h3-12H,13H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)/b29-12-
• InChIKey: QSCNEOZCNBLXIE-ULPWCQAASA-N
• XLogP: 4.62
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.27
LogP ≤ 5	4.62
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-bromo-3-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide?

The IUPAC name of N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide (CID 126169664) is N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide.

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

The canonical SMILES for N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide is COc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2F)cc(I)c1OCC(=O)Nc1ccc(Br)c(C)c1.

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

The InChIKey is QSCNEOZCNBLXIE-ULPWCQAASA-N. The full InChI is InChI=1S/C25H21BrFIN4O5/c1-14-9-16(7-8-17(14)26)30-22(33)13-37-23-19(28)10-15(11-21(23)36-2)12-29-32-25(35)24(34)31-20-6-4-3-5-18(20)27/h3-12H,13H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)/b29-12-.

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

N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide has a molecular weight of 683.27 g/mol, XLogP of 4.62, 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-bromo-3-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide is sourced from PubChem (CID 126169664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).