ethyl 5-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-5-(phenoxymethyl)-4H-1,2-oxazole-3-carboxylate

C19H24N3O5+ — CID 139217887

IUPACethyl 5-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-5-(phenoxymethyl)-4H-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(COc2ccccc2)(OCCn2cc[n+](C)c2)C1
InChIInChI=1S/C19H24N3O5/c1-3-24-18(23)17-13-19(27-20-17,14-25-16-7-5-4-6-8-16)26-12-11-22-10-9-21(2)15-22/h4-10,15H,3,11-14H2,1-2H3/q+1
InChIKeyNXAPDWJBMWXIOO-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.44
Rot. Bonds9

About ethyl 5-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-5-(phenoxymethyl)-4H-1,2-oxazole-3-carboxylate

ethyl 5-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-5-(phenoxymethyl)-4H-1,2-oxazole-3-carboxylate (PubChem CID 139217887) has the molecular formula C19H24N3O5+ and a molecular weight of 374.42 g/mol. Its IUPAC name is ethyl 5-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-5-(phenoxymethyl)-4H-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-5-(phenoxymethyl)-4H-1,2-oxazole-3-carboxylate
PubChem CID139217887
Molecular FormulaC19H24N3O5+
Molecular Weight374.42 g/mol
Exact Mass374.17
IUPAC Nameethyl 5-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-5-(phenoxymethyl)-4H-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(COc2ccccc2)(OCCn2cc[n+](C)c2)C1
InChIInChI=1S/C19H24N3O5/c1-3-24-18(23)17-13-19(27-20-17,14-25-16-7-5-4-6-8-16)26-12-11-22-10-9-21(2)15-22/h4-10,15H,3,11-14H2,1-2H3/q+1
InChIKeyNXAPDWJBMWXIOO-UHFFFAOYSA-N
XLogP1.44
TPSA75.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 5-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-5-(phenoxymethyl)-4H-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-5-(phenoxymethyl)-4H-1,2-oxazole-3-carboxylate (CID 139217887) is ethyl 5-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-5-(phenoxymethyl)-4H-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-5-(phenoxymethyl)-4H-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-5-(phenoxymethyl)-4H-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NOC(COc2ccccc2)(OCCn2cc[n+](C)c2)C1.
What is the InChIKey of ethyl 5-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-5-(phenoxymethyl)-4H-1,2-oxazole-3-carboxylate?
The InChIKey is NXAPDWJBMWXIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N3O5/c1-3-24-18(23)17-13-19(27-20-17,14-25-16-7-5-4-6-8-16)26-12-11-22-10-9-21(2)15-22/h4-10,15H,3,11-14H2,1-2H3/q+1.
What are the key properties of ethyl 5-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-5-(phenoxymethyl)-4H-1,2-oxazole-3-carboxylate?
ethyl 5-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-5-(phenoxymethyl)-4H-1,2-oxazole-3-carboxylate has a molecular weight of 374.42 g/mol, XLogP of 1.44, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-5-(phenoxymethyl)-4H-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 139217887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).