1-[5-[3-[2,6-dimethyl-4-(2-methyl-1,2,3,5-oxatriazol-2-ium-4-yl)phenoxy]propyl]furan-2-yl]ethanone

C19H22N3O4+ — CID 5273090

IUPAC1-[5-[3-[2,6-dimethyl-4-(2-methyl-1,2,3,5-oxatriazol-2-ium-4-yl)phenoxy]propyl]furan-2-yl]ethanone
SMILESCC(=O)c1ccc(CCCOc2c(C)cc(-c3no[n+](C)n3)cc2C)o1
InChIInChI=1S/C19H22N3O4/c1-12-10-15(19-20-22(4)26-21-19)11-13(2)18(12)24-9-5-6-16-7-8-17(25-16)14(3)23/h7-8,10-11H,5-6,9H2,1-4H3/q+1
InChIKeyPUZCNIMKBJOLBF-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.99
Rot. Bonds7

About 1-[5-[3-[2,6-dimethyl-4-(2-methyl-1,2,3,5-oxatriazol-2-ium-4-yl)phenoxy]propyl]furan-2-yl]ethanone

1-[5-[3-[2,6-dimethyl-4-(2-methyl-1,2,3,5-oxatriazol-2-ium-4-yl)phenoxy]propyl]furan-2-yl]ethanone (PubChem CID 5273090) has the molecular formula C19H22N3O4+ and a molecular weight of 356.40 g/mol. Its IUPAC name is 1-[5-[3-[2,6-dimethyl-4-(2-methyl-1,2,3,5-oxatriazol-2-ium-4-yl)phenoxy]propyl]furan-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[3-[2,6-dimethyl-4-(2-methyl-1,2,3,5-oxatriazol-2-ium-4-yl)phenoxy]propyl]furan-2-yl]ethanone
PubChem CID5273090
Molecular FormulaC19H22N3O4+
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name1-[5-[3-[2,6-dimethyl-4-(2-methyl-1,2,3,5-oxatriazol-2-ium-4-yl)phenoxy]propyl]furan-2-yl]ethanone
SMILESCC(=O)c1ccc(CCCOc2c(C)cc(-c3no[n+](C)n3)cc2C)o1
InChIInChI=1S/C19H22N3O4/c1-12-10-15(19-20-22(4)26-21-19)11-13(2)18(12)24-9-5-6-16-7-8-17(25-16)14(3)23/h7-8,10-11H,5-6,9H2,1-4H3/q+1
InChIKeyPUZCNIMKBJOLBF-UHFFFAOYSA-N
XLogP2.99
TPSA82.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[2,6-dimethyl-4-(2-methyl-1,2,3,5-oxatriazol-2-ium-4-yl)phenoxy]propyl]furan-2-yl]ethanone?
The IUPAC name of 1-[5-[3-[2,6-dimethyl-4-(2-methyl-1,2,3,5-oxatriazol-2-ium-4-yl)phenoxy]propyl]furan-2-yl]ethanone (CID 5273090) is 1-[5-[3-[2,6-dimethyl-4-(2-methyl-1,2,3,5-oxatriazol-2-ium-4-yl)phenoxy]propyl]furan-2-yl]ethanone.
What is the SMILES notation for 1-[5-[3-[2,6-dimethyl-4-(2-methyl-1,2,3,5-oxatriazol-2-ium-4-yl)phenoxy]propyl]furan-2-yl]ethanone?
The canonical SMILES for 1-[5-[3-[2,6-dimethyl-4-(2-methyl-1,2,3,5-oxatriazol-2-ium-4-yl)phenoxy]propyl]furan-2-yl]ethanone is CC(=O)c1ccc(CCCOc2c(C)cc(-c3no[n+](C)n3)cc2C)o1.
What is the InChIKey of 1-[5-[3-[2,6-dimethyl-4-(2-methyl-1,2,3,5-oxatriazol-2-ium-4-yl)phenoxy]propyl]furan-2-yl]ethanone?
The InChIKey is PUZCNIMKBJOLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N3O4/c1-12-10-15(19-20-22(4)26-21-19)11-13(2)18(12)24-9-5-6-16-7-8-17(25-16)14(3)23/h7-8,10-11H,5-6,9H2,1-4H3/q+1.
What are the key properties of 1-[5-[3-[2,6-dimethyl-4-(2-methyl-1,2,3,5-oxatriazol-2-ium-4-yl)phenoxy]propyl]furan-2-yl]ethanone?
1-[5-[3-[2,6-dimethyl-4-(2-methyl-1,2,3,5-oxatriazol-2-ium-4-yl)phenoxy]propyl]furan-2-yl]ethanone has a molecular weight of 356.40 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[2,6-dimethyl-4-(2-methyl-1,2,3,5-oxatriazol-2-ium-4-yl)phenoxy]propyl]furan-2-yl]ethanone is sourced from PubChem (CID 5273090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).