dimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate

C22H24F3NO5 — CID 6433359

IUPACdimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCOC(c1ccccc1)c1cccc(C(F)(F)F)c1.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C18H20F3NO.C4H4O4/c1-22(2)11-12-23-17(14-7-4-3-5-8-14)15-9-6-10-16(13-15)18(19,20)21;5-3(6)1-2-4(7)8/h3-10,13,17H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyAVHSKSSJLFBZFB-WLHGVMLRSA-N
MW439.43 g/mol
LogP1.33
Rot. Bonds8

About dimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate

dimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6433359) has the molecular formula C22H24F3NO5 and a molecular weight of 439.43 g/mol. Its IUPAC name is dimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namedimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6433359
Molecular FormulaC22H24F3NO5
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Namedimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCOC(c1ccccc1)c1cccc(C(F)(F)F)c1.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C18H20F3NO.C4H4O4/c1-22(2)11-12-23-17(14-7-4-3-5-8-14)15-9-6-10-16(13-15)18(19,20)21;5-3(6)1-2-4(7)8/h3-10,13,17H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyAVHSKSSJLFBZFB-WLHGVMLRSA-N
XLogP1.33
TPSA91.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of dimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate (CID 6433359) is dimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for dimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for dimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate is C[NH+](C)CCOC(c1ccccc1)c1cccc(C(F)(F)F)c1.O=C([O-])/C=C/C(=O)O.
What is the InChIKey of dimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is AVHSKSSJLFBZFB-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H20F3NO.C4H4O4/c1-22(2)11-12-23-17(14-7-4-3-5-8-14)15-9-6-10-16(13-15)18(19,20)21;5-3(6)1-2-4(7)8/h3-10,13,17H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of dimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
dimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 439.43 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6433359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).