2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one

C23H24ClN2O2+ — CID 4977607

IUPAC2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one
SMILESCCOc1ccc(C(=O)C(C)[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1
InChIInChI=1S/C23H24ClN2O2/c1-3-28-20-12-8-18(9-13-20)23(27)16(2)26-15-21(25-14-4-5-22(25)26)17-6-10-19(24)11-7-17/h6-13,15-16H,3-5,14H2,1-2H3/q+1
InChIKeyLYTVVHMDXXLODL-UHFFFAOYSA-N
MW395.91 g/mol
LogP4.88
Rot. Bonds6

About 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one

2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one (PubChem CID 4977607) has the molecular formula C23H24ClN2O2+ and a molecular weight of 395.91 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one
PubChem CID4977607
Molecular FormulaC23H24ClN2O2+
Molecular Weight395.91 g/mol
Exact Mass395.15
IUPAC Name2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one
SMILESCCOc1ccc(C(=O)C(C)[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1
InChIInChI=1S/C23H24ClN2O2/c1-3-28-20-12-8-18(9-13-20)23(27)16(2)26-15-21(25-14-4-5-22(25)26)17-6-10-19(24)11-7-17/h6-13,15-16H,3-5,14H2,1-2H3/q+1
InChIKeyLYTVVHMDXXLODL-UHFFFAOYSA-N
XLogP4.88
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one?
The IUPAC name of 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one (CID 4977607) is 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one?
The canonical SMILES for 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one is CCOc1ccc(C(=O)C(C)[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one?
The InChIKey is LYTVVHMDXXLODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN2O2/c1-3-28-20-12-8-18(9-13-20)23(27)16(2)26-15-21(25-14-4-5-22(25)26)17-6-10-19(24)11-7-17/h6-13,15-16H,3-5,14H2,1-2H3/q+1.
What are the key properties of 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one?
2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one has a molecular weight of 395.91 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-ethoxyphenyl)propan-1-one is sourced from PubChem (CID 4977607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).