[(Z)-3-[[(E)-2-ethoxy-2-hydroxyethenyl]-methylamino]-3-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium

C16H22FN2O2+ — CID 10469583

IUPAC[(Z)-3-[[(E)-2-ethoxy-2-hydroxyethenyl]-methylamino]-3-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium
SMILESCCO/C(O)=C/N(C)/C(=C\C=[N+](C)C)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O2/c1-5-21-16(20)12-19(4)15(10-11-18(2)3)13-6-8-14(17)9-7-13/h6-12H,5H2,1-4H3/p+1/b16-12+
InChIKeyCFGZSZXTBLTJTC-FOWTUZBSSA-O
MW293.36 g/mol
LogP2.83
Rot. Bonds6

About [(Z)-3-[[(E)-2-ethoxy-2-hydroxyethenyl]-methylamino]-3-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium

[(Z)-3-[[(E)-2-ethoxy-2-hydroxyethenyl]-methylamino]-3-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium (PubChem CID 10469583) has the molecular formula C16H22FN2O2+ and a molecular weight of 293.36 g/mol. Its IUPAC name is [(Z)-3-[[(E)-2-ethoxy-2-hydroxyethenyl]-methylamino]-3-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium.

Molecular Properties

Compound Name[(Z)-3-[[(E)-2-ethoxy-2-hydroxyethenyl]-methylamino]-3-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium
PubChem CID10469583
Molecular FormulaC16H22FN2O2+
Molecular Weight293.36 g/mol
Exact Mass293.17
IUPAC Name[(Z)-3-[[(E)-2-ethoxy-2-hydroxyethenyl]-methylamino]-3-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium
SMILESCCO/C(O)=C/N(C)/C(=C\C=[N+](C)C)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O2/c1-5-21-16(20)12-19(4)15(10-11-18(2)3)13-6-8-14(17)9-7-13/h6-12H,5H2,1-4H3/p+1/b16-12+
InChIKeyCFGZSZXTBLTJTC-FOWTUZBSSA-O
XLogP2.83
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[[(E)-2-ethoxy-2-hydroxyethenyl]-methylamino]-3-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium?
The IUPAC name of [(Z)-3-[[(E)-2-ethoxy-2-hydroxyethenyl]-methylamino]-3-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium (CID 10469583) is [(Z)-3-[[(E)-2-ethoxy-2-hydroxyethenyl]-methylamino]-3-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium.
What is the SMILES notation for [(Z)-3-[[(E)-2-ethoxy-2-hydroxyethenyl]-methylamino]-3-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium?
The canonical SMILES for [(Z)-3-[[(E)-2-ethoxy-2-hydroxyethenyl]-methylamino]-3-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium is CCO/C(O)=C/N(C)/C(=C\C=[N+](C)C)c1ccc(F)cc1.
What is the InChIKey of [(Z)-3-[[(E)-2-ethoxy-2-hydroxyethenyl]-methylamino]-3-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium?
The InChIKey is CFGZSZXTBLTJTC-FOWTUZBSSA-O. The full InChI is InChI=1S/C16H21FN2O2/c1-5-21-16(20)12-19(4)15(10-11-18(2)3)13-6-8-14(17)9-7-13/h6-12H,5H2,1-4H3/p+1/b16-12+.
What are the key properties of [(Z)-3-[[(E)-2-ethoxy-2-hydroxyethenyl]-methylamino]-3-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium?
[(Z)-3-[[(E)-2-ethoxy-2-hydroxyethenyl]-methylamino]-3-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium has a molecular weight of 293.36 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[[(E)-2-ethoxy-2-hydroxyethenyl]-methylamino]-3-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium is sourced from PubChem (CID 10469583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).