5-ethyl-4-hydroxy-3-phenyl-2-(2-prop-2-ynoxyphenyl)-1,3-oxazin-3-ium-6-one

C21H18NO4+ — CID 136784881

IUPAC5-ethyl-4-hydroxy-3-phenyl-2-(2-prop-2-ynoxyphenyl)-1,3-oxazin-3-ium-6-one
SMILESC#CCOc1ccccc1-c1oc(=O)c(CC)c(O)[n+]1-c1ccccc1
InChIInChI=1S/C21H17NO4/c1-3-14-25-18-13-9-8-12-17(18)20-22(15-10-6-5-7-11-15)19(23)16(4-2)21(24)26-20/h1,5-13H,4,14H2,2H3/p+1
InChIKeyAHTMJZNVENQQBO-UHFFFAOYSA-O
MW348.38 g/mol
LogP2.86
Rot. Bonds5

About 5-ethyl-4-hydroxy-3-phenyl-2-(2-prop-2-ynoxyphenyl)-1,3-oxazin-3-ium-6-one

5-ethyl-4-hydroxy-3-phenyl-2-(2-prop-2-ynoxyphenyl)-1,3-oxazin-3-ium-6-one (PubChem CID 136784881) has the molecular formula C21H18NO4+ and a molecular weight of 348.38 g/mol. Its IUPAC name is 5-ethyl-4-hydroxy-3-phenyl-2-(2-prop-2-ynoxyphenyl)-1,3-oxazin-3-ium-6-one.

Molecular Properties

Compound Name5-ethyl-4-hydroxy-3-phenyl-2-(2-prop-2-ynoxyphenyl)-1,3-oxazin-3-ium-6-one
PubChem CID136784881
Molecular FormulaC21H18NO4+
Molecular Weight348.38 g/mol
Exact Mass348.12
IUPAC Name5-ethyl-4-hydroxy-3-phenyl-2-(2-prop-2-ynoxyphenyl)-1,3-oxazin-3-ium-6-one
SMILESC#CCOc1ccccc1-c1oc(=O)c(CC)c(O)[n+]1-c1ccccc1
InChIInChI=1S/C21H17NO4/c1-3-14-25-18-13-9-8-12-17(18)20-22(15-10-6-5-7-11-15)19(23)16(4-2)21(24)26-20/h1,5-13H,4,14H2,2H3/p+1
InChIKeyAHTMJZNVENQQBO-UHFFFAOYSA-O
XLogP2.86
TPSA63.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-hydroxy-3-phenyl-2-(2-prop-2-ynoxyphenyl)-1,3-oxazin-3-ium-6-one?
The IUPAC name of 5-ethyl-4-hydroxy-3-phenyl-2-(2-prop-2-ynoxyphenyl)-1,3-oxazin-3-ium-6-one (CID 136784881) is 5-ethyl-4-hydroxy-3-phenyl-2-(2-prop-2-ynoxyphenyl)-1,3-oxazin-3-ium-6-one.
What is the SMILES notation for 5-ethyl-4-hydroxy-3-phenyl-2-(2-prop-2-ynoxyphenyl)-1,3-oxazin-3-ium-6-one?
The canonical SMILES for 5-ethyl-4-hydroxy-3-phenyl-2-(2-prop-2-ynoxyphenyl)-1,3-oxazin-3-ium-6-one is C#CCOc1ccccc1-c1oc(=O)c(CC)c(O)[n+]1-c1ccccc1.
What is the InChIKey of 5-ethyl-4-hydroxy-3-phenyl-2-(2-prop-2-ynoxyphenyl)-1,3-oxazin-3-ium-6-one?
The InChIKey is AHTMJZNVENQQBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17NO4/c1-3-14-25-18-13-9-8-12-17(18)20-22(15-10-6-5-7-11-15)19(23)16(4-2)21(24)26-20/h1,5-13H,4,14H2,2H3/p+1.
What are the key properties of 5-ethyl-4-hydroxy-3-phenyl-2-(2-prop-2-ynoxyphenyl)-1,3-oxazin-3-ium-6-one?
5-ethyl-4-hydroxy-3-phenyl-2-(2-prop-2-ynoxyphenyl)-1,3-oxazin-3-ium-6-one has a molecular weight of 348.38 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-hydroxy-3-phenyl-2-(2-prop-2-ynoxyphenyl)-1,3-oxazin-3-ium-6-one is sourced from PubChem (CID 136784881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).