methyl 2-oxo-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate

C19H16F3NO4 — CID 141391088

IUPACmethyl 2-oxo-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
SMILESCOC(=O)C(=O)c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16F3NO4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-27-11-14-6-3-4-9-16(14)17(24)18(25)26-2/h3-10H,11H2,1-2H3/b23-12+
InChIKeyNPHMBOVQYJBQIG-FSJBWODESA-N
MW379.33 g/mol
LogP4.00
Rot. Bonds6

About methyl 2-oxo-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate

methyl 2-oxo-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate (PubChem CID 141391088) has the molecular formula C19H16F3NO4 and a molecular weight of 379.33 g/mol. Its IUPAC name is methyl 2-oxo-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
PubChem CID141391088
Molecular FormulaC19H16F3NO4
Molecular Weight379.33 g/mol
Exact Mass379.10
IUPAC Namemethyl 2-oxo-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
SMILESCOC(=O)C(=O)c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16F3NO4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-27-11-14-6-3-4-9-16(14)17(24)18(25)26-2/h3-10H,11H2,1-2H3/b23-12+
InChIKeyNPHMBOVQYJBQIG-FSJBWODESA-N
XLogP4.00
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate?
The IUPAC name of methyl 2-oxo-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate (CID 141391088) is methyl 2-oxo-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-oxo-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate?
The canonical SMILES for methyl 2-oxo-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate is COC(=O)C(=O)c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-oxo-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate?
The InChIKey is NPHMBOVQYJBQIG-FSJBWODESA-N. The full InChI is InChI=1S/C19H16F3NO4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-27-11-14-6-3-4-9-16(14)17(24)18(25)26-2/h3-10H,11H2,1-2H3/b23-12+.
What are the key properties of methyl 2-oxo-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate?
methyl 2-oxo-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate has a molecular weight of 379.33 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate is sourced from PubChem (CID 141391088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).