1-(1,3-dihydro-2-benzofuran-1-yl)-1-ethyl-2-(4-fluorophenyl)-4,5-dihydroimidazol-1-ium

C19H20FN2O+ — CID 57286559

IUPAC1-(1,3-dihydro-2-benzofuran-1-yl)-1-ethyl-2-(4-fluorophenyl)-4,5-dihydroimidazol-1-ium
SMILESCC[N+]1(C2OCc3ccccc32)CCN=C1c1ccc(F)cc1
InChIInChI=1S/C19H20FN2O/c1-2-22(19-17-6-4-3-5-15(17)13-23-19)12-11-21-18(22)14-7-9-16(20)10-8-14/h3-10,19H,2,11-13H2,1H3/q+1
InChIKeyPQYCTOBYMPUBHX-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.65
Rot. Bonds3

About 1-(1,3-dihydro-2-benzofuran-1-yl)-1-ethyl-2-(4-fluorophenyl)-4,5-dihydroimidazol-1-ium

1-(1,3-dihydro-2-benzofuran-1-yl)-1-ethyl-2-(4-fluorophenyl)-4,5-dihydroimidazol-1-ium (PubChem CID 57286559) has the molecular formula C19H20FN2O+ and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-(1,3-dihydro-2-benzofuran-1-yl)-1-ethyl-2-(4-fluorophenyl)-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1-(1,3-dihydro-2-benzofuran-1-yl)-1-ethyl-2-(4-fluorophenyl)-4,5-dihydroimidazol-1-ium
PubChem CID57286559
Molecular FormulaC19H20FN2O+
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name1-(1,3-dihydro-2-benzofuran-1-yl)-1-ethyl-2-(4-fluorophenyl)-4,5-dihydroimidazol-1-ium
SMILESCC[N+]1(C2OCc3ccccc32)CCN=C1c1ccc(F)cc1
InChIInChI=1S/C19H20FN2O/c1-2-22(19-17-6-4-3-5-15(17)13-23-19)12-11-21-18(22)14-7-9-16(20)10-8-14/h3-10,19H,2,11-13H2,1H3/q+1
InChIKeyPQYCTOBYMPUBHX-UHFFFAOYSA-N
XLogP3.65
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydro-2-benzofuran-1-yl)-1-ethyl-2-(4-fluorophenyl)-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1-(1,3-dihydro-2-benzofuran-1-yl)-1-ethyl-2-(4-fluorophenyl)-4,5-dihydroimidazol-1-ium (CID 57286559) is 1-(1,3-dihydro-2-benzofuran-1-yl)-1-ethyl-2-(4-fluorophenyl)-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1-(1,3-dihydro-2-benzofuran-1-yl)-1-ethyl-2-(4-fluorophenyl)-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1-(1,3-dihydro-2-benzofuran-1-yl)-1-ethyl-2-(4-fluorophenyl)-4,5-dihydroimidazol-1-ium is CC[N+]1(C2OCc3ccccc32)CCN=C1c1ccc(F)cc1.
What is the InChIKey of 1-(1,3-dihydro-2-benzofuran-1-yl)-1-ethyl-2-(4-fluorophenyl)-4,5-dihydroimidazol-1-ium?
The InChIKey is PQYCTOBYMPUBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN2O/c1-2-22(19-17-6-4-3-5-15(17)13-23-19)12-11-21-18(22)14-7-9-16(20)10-8-14/h3-10,19H,2,11-13H2,1H3/q+1.
What are the key properties of 1-(1,3-dihydro-2-benzofuran-1-yl)-1-ethyl-2-(4-fluorophenyl)-4,5-dihydroimidazol-1-ium?
1-(1,3-dihydro-2-benzofuran-1-yl)-1-ethyl-2-(4-fluorophenyl)-4,5-dihydroimidazol-1-ium has a molecular weight of 311.38 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydro-2-benzofuran-1-yl)-1-ethyl-2-(4-fluorophenyl)-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 57286559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).