N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide

C28H28BrFN4O5 — CID 126170078

About N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide

N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide (PubChem CID 126170078) has the molecular formula C28H28BrFN4O5 and a molecular weight of 599.46 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
• PubChem CID: 126170078
• Molecular Formula: C28H28BrFN4O5
• Molecular Weight: 599.46 g/mol
• Exact Mass: 598.12
• IUPAC Name: N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
• SMILES: COc1cc(/C=N\NC(=O)C(=O)NCc2ccc(C(C)C)cc2)cc(Br)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C28H28BrFN4O5/c1-17(2)20-6-4-18(5-7-20)14-31-27(36)28(37)34-32-15-19-12-23(29)26(24(13-19)38-3)39-16-25(35)33-22-10-8-21(30)9-11-22/h4-13,15,17H,14,16H2,1-3H3,(H,31,36)(H,33,35)(H,34,37)/b32-15-
• InChIKey: XWTMCRDFPIPVDF-CNCDYAKUSA-N
• XLogP: 4.50
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.46
LogP ≤ 5	4.50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide (CID 126170078) is N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide.

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

The canonical SMILES for N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide is COc1cc(/C=N\NC(=O)C(=O)NCc2ccc(C(C)C)cc2)cc(Br)c1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?

The InChIKey is XWTMCRDFPIPVDF-CNCDYAKUSA-N. The full InChI is InChI=1S/C28H28BrFN4O5/c1-17(2)20-6-4-18(5-7-20)14-31-27(36)28(37)34-32-15-19-12-23(29)26(24(13-19)38-3)39-16-25(35)33-22-10-8-21(30)9-11-22/h4-13,15,17H,14,16H2,1-3H3,(H,31,36)(H,33,35)(H,34,37)/b32-15-.

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

N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide has a molecular weight of 599.46 g/mol, XLogP of 4.50, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide is sourced from PubChem (CID 126170078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).