N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide

C29H26BrF3N4O6 — CID 126170235

About N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide

N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide (PubChem CID 126170235) has the molecular formula C29H26BrF3N4O6 and a molecular weight of 663.45 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
• PubChem CID: 126170235
• Molecular Formula: C29H26BrF3N4O6
• Molecular Weight: 663.45 g/mol
• Exact Mass: 662.10
• IUPAC Name: N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
• SMILES: C=CCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Br)c(OCC(=O)Nc3ccccc3C(F)(F)F)c(OCC)c2)cc1
• InChI: InChI=1S/C29H26BrF3N4O6/c1-3-13-42-20-11-9-19(10-12-20)35-27(39)28(40)37-34-16-18-14-22(30)26(24(15-18)41-4-2)43-17-25(38)36-23-8-6-5-7-21(23)29(31,32)33/h3,5-12,14-16H,1,4,13,17H2,2H3,(H,35,39)(H,36,38)(H,37,40)/b34-16-
• InChIKey: AGMRRYHRMJFFES-MJXLXAJKSA-N
• XLogP: 5.54
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.45
LogP ≤ 5	5.54
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': 'isolated_alkene', '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-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?

The IUPAC name of N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide (CID 126170235) is N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide.

What is the SMILES notation for N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?

The canonical SMILES for N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide is C=CCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Br)c(OCC(=O)Nc3ccccc3C(F)(F)F)c(OCC)c2)cc1.

What is the InChIKey of N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?

The InChIKey is AGMRRYHRMJFFES-MJXLXAJKSA-N. The full InChI is InChI=1S/C29H26BrF3N4O6/c1-3-13-42-20-11-9-19(10-12-20)35-27(39)28(40)37-34-16-18-14-22(30)26(24(15-18)41-4-2)43-17-25(38)36-23-8-6-5-7-21(23)29(31,32)33/h3,5-12,14-16H,1,4,13,17H2,2H3,(H,35,39)(H,36,38)(H,37,40)/b34-16-.

What are the key properties of N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?

N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide has a molecular weight of 663.45 g/mol, XLogP of 5.54, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide is sourced from PubChem (CID 126170235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).