methyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate

C26H23F3N2O5 — CID 59218543

About methyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate

methyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate (PubChem CID 59218543) has the molecular formula C26H23F3N2O5 and a molecular weight of 500.47 g/mol. Its IUPAC name is methyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate.

Molecular Properties

• Compound Name: methyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate
• PubChem CID: 59218543
• Molecular Formula: C26H23F3N2O5
• Molecular Weight: 500.47 g/mol
• Exact Mass: 500.16
• IUPAC Name: methyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate
• SMILES: COC(=O)CC(C(=O)NNC=O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
• InChI: InChI=1S/C26H23F3N2O5/c1-35-24(33)14-23(25(34)31-30-16-32)19-7-11-22(12-8-19)36-15-17-3-2-4-20(13-17)18-5-9-21(10-6-18)26(27,28)29/h2-13,16,23H,14-15H2,1H3,(H,30,32)(H,31,34)
• InChIKey: FMIPARNNMVUNIH-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.47
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate?

The IUPAC name of methyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate (CID 59218543) is methyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate.

What is the SMILES notation for methyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate?

The canonical SMILES for methyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate is COC(=O)CC(C(=O)NNC=O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1.

What is the InChIKey of methyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate?

The InChIKey is FMIPARNNMVUNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O5/c1-35-24(33)14-23(25(34)31-30-16-32)19-7-11-22(12-8-19)36-15-17-3-2-4-20(13-17)18-5-9-21(10-6-18)26(27,28)29/h2-13,16,23H,14-15H2,1H3,(H,30,32)(H,31,34).

What are the key properties of methyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate?

methyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate has a molecular weight of 500.47 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate is sourced from PubChem (CID 59218543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).