[5-ethoxy-3-(4-fluorophenyl)-4-methylidenehex-5-en-2-yl]azanium

C15H21FNO+ — CID 135039382

IUPAC[5-ethoxy-3-(4-fluorophenyl)-4-methylidenehex-5-en-2-yl]azanium
SMILESC=C(OCC)C(=C)C(c1ccc(F)cc1)C(C)[NH3+]
InChIInChI=1S/C15H20FNO/c1-5-18-12(4)10(2)15(11(3)17)13-6-8-14(16)9-7-13/h6-9,11,15H,2,4-5,17H2,1,3H3/p+1
InChIKeySSRUEAGKRGITHH-UHFFFAOYSA-O
MW250.34 g/mol
LogP2.65
Rot. Bonds6

About [5-ethoxy-3-(4-fluorophenyl)-4-methylidenehex-5-en-2-yl]azanium

[5-ethoxy-3-(4-fluorophenyl)-4-methylidenehex-5-en-2-yl]azanium (PubChem CID 135039382) has the molecular formula C15H21FNO+ and a molecular weight of 250.34 g/mol. Its IUPAC name is [5-ethoxy-3-(4-fluorophenyl)-4-methylidenehex-5-en-2-yl]azanium.

Molecular Properties

Compound Name[5-ethoxy-3-(4-fluorophenyl)-4-methylidenehex-5-en-2-yl]azanium
PubChem CID135039382
Molecular FormulaC15H21FNO+
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name[5-ethoxy-3-(4-fluorophenyl)-4-methylidenehex-5-en-2-yl]azanium
SMILESC=C(OCC)C(=C)C(c1ccc(F)cc1)C(C)[NH3+]
InChIInChI=1S/C15H20FNO/c1-5-18-12(4)10(2)15(11(3)17)13-6-8-14(16)9-7-13/h6-9,11,15H,2,4-5,17H2,1,3H3/p+1
InChIKeySSRUEAGKRGITHH-UHFFFAOYSA-O
XLogP2.65
TPSA36.87 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-ethoxy-3-(4-fluorophenyl)-4-methylidenehex-5-en-2-yl]azanium?
The IUPAC name of [5-ethoxy-3-(4-fluorophenyl)-4-methylidenehex-5-en-2-yl]azanium (CID 135039382) is [5-ethoxy-3-(4-fluorophenyl)-4-methylidenehex-5-en-2-yl]azanium.
What is the SMILES notation for [5-ethoxy-3-(4-fluorophenyl)-4-methylidenehex-5-en-2-yl]azanium?
The canonical SMILES for [5-ethoxy-3-(4-fluorophenyl)-4-methylidenehex-5-en-2-yl]azanium is C=C(OCC)C(=C)C(c1ccc(F)cc1)C(C)[NH3+].
What is the InChIKey of [5-ethoxy-3-(4-fluorophenyl)-4-methylidenehex-5-en-2-yl]azanium?
The InChIKey is SSRUEAGKRGITHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20FNO/c1-5-18-12(4)10(2)15(11(3)17)13-6-8-14(16)9-7-13/h6-9,11,15H,2,4-5,17H2,1,3H3/p+1.
What are the key properties of [5-ethoxy-3-(4-fluorophenyl)-4-methylidenehex-5-en-2-yl]azanium?
[5-ethoxy-3-(4-fluorophenyl)-4-methylidenehex-5-en-2-yl]azanium has a molecular weight of 250.34 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethoxy-3-(4-fluorophenyl)-4-methylidenehex-5-en-2-yl]azanium is sourced from PubChem (CID 135039382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).