5-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium

C15H20Cl2NO2+ — CID 24845429

IUPAC5-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium
SMILESCC[N+]1=C(CCOc2cc(Cl)cc(Cl)c2OC)CCC1
InChIInChI=1S/C15H20Cl2NO2/c1-3-18-7-4-5-12(18)6-8-20-14-10-11(16)9-13(17)15(14)19-2/h9-10H,3-8H2,1-2H3/q+1
InChIKeyRWCZUTORAZYHPM-UHFFFAOYSA-N
MW317.24 g/mol
LogP4.04
Rot. Bonds6

About 5-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium

5-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium (PubChem CID 24845429) has the molecular formula C15H20Cl2NO2+ and a molecular weight of 317.24 g/mol. Its IUPAC name is 5-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium.

Molecular Properties

Compound Name5-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium
PubChem CID24845429
Molecular FormulaC15H20Cl2NO2+
Molecular Weight317.24 g/mol
Exact Mass316.09
IUPAC Name5-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium
SMILESCC[N+]1=C(CCOc2cc(Cl)cc(Cl)c2OC)CCC1
InChIInChI=1S/C15H20Cl2NO2/c1-3-18-7-4-5-12(18)6-8-20-14-10-11(16)9-13(17)15(14)19-2/h9-10H,3-8H2,1-2H3/q+1
InChIKeyRWCZUTORAZYHPM-UHFFFAOYSA-N
XLogP4.04
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium?
The IUPAC name of 5-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium (CID 24845429) is 5-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium.
What is the SMILES notation for 5-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium?
The canonical SMILES for 5-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium is CC[N+]1=C(CCOc2cc(Cl)cc(Cl)c2OC)CCC1.
What is the InChIKey of 5-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium?
The InChIKey is RWCZUTORAZYHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2NO2/c1-3-18-7-4-5-12(18)6-8-20-14-10-11(16)9-13(17)15(14)19-2/h9-10H,3-8H2,1-2H3/q+1.
What are the key properties of 5-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium?
5-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium has a molecular weight of 317.24 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium is sourced from PubChem (CID 24845429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).