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

C26H23F3N2O5 — CID 59218543

IUPACmethyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate
SMILESCOC(=O)CC(C(=O)NNC=O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=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)
InChIKeyFMIPARNNMVUNIH-UHFFFAOYSA-N
MW500.47 g/mol
LogP4.38
Rot. Bonds10

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 Namemethyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate
PubChem CID59218543
Molecular FormulaC26H23F3N2O5
Molecular Weight500.47 g/mol
Exact Mass500.16
IUPAC Namemethyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate
SMILESCOC(=O)CC(C(=O)NNC=O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=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)
InChIKeyFMIPARNNMVUNIH-UHFFFAOYSA-N
XLogP4.38
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).