[2-phenyl-4-(pyridin-2-yliminomethyl)-1,3-oxazol-5-yl] acetate

C17H13N3O3 — CID 659050

IUPAC[2-phenyl-4-(pyridin-2-yliminomethyl)-1,3-oxazol-5-yl] acetate
SMILESCC(=O)Oc1oc(-c2ccccc2)nc1C=Nc1ccccn1
InChIInChI=1S/C17H13N3O3/c1-12(21)22-17-14(11-19-15-9-5-6-10-18-15)20-16(23-17)13-7-3-2-4-8-13/h2-11H,1H3
InChIKeyCLQYYXUSAQGRMT-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.41
Rot. Bonds4

About [2-phenyl-4-(pyridin-2-yliminomethyl)-1,3-oxazol-5-yl] acetate

[2-phenyl-4-(pyridin-2-yliminomethyl)-1,3-oxazol-5-yl] acetate (PubChem CID 659050) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is [2-phenyl-4-(pyridin-2-yliminomethyl)-1,3-oxazol-5-yl] acetate.

Molecular Properties

Compound Name[2-phenyl-4-(pyridin-2-yliminomethyl)-1,3-oxazol-5-yl] acetate
PubChem CID659050
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name[2-phenyl-4-(pyridin-2-yliminomethyl)-1,3-oxazol-5-yl] acetate
SMILESCC(=O)Oc1oc(-c2ccccc2)nc1C=Nc1ccccn1
InChIInChI=1S/C17H13N3O3/c1-12(21)22-17-14(11-19-15-9-5-6-10-18-15)20-16(23-17)13-7-3-2-4-8-13/h2-11H,1H3
InChIKeyCLQYYXUSAQGRMT-UHFFFAOYSA-N
XLogP3.41
TPSA77.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-phenyl-4-(pyridin-2-yliminomethyl)-1,3-oxazol-5-yl] acetate?
The IUPAC name of [2-phenyl-4-(pyridin-2-yliminomethyl)-1,3-oxazol-5-yl] acetate (CID 659050) is [2-phenyl-4-(pyridin-2-yliminomethyl)-1,3-oxazol-5-yl] acetate.
What is the SMILES notation for [2-phenyl-4-(pyridin-2-yliminomethyl)-1,3-oxazol-5-yl] acetate?
The canonical SMILES for [2-phenyl-4-(pyridin-2-yliminomethyl)-1,3-oxazol-5-yl] acetate is CC(=O)Oc1oc(-c2ccccc2)nc1C=Nc1ccccn1.
What is the InChIKey of [2-phenyl-4-(pyridin-2-yliminomethyl)-1,3-oxazol-5-yl] acetate?
The InChIKey is CLQYYXUSAQGRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-12(21)22-17-14(11-19-15-9-5-6-10-18-15)20-16(23-17)13-7-3-2-4-8-13/h2-11H,1H3.
What are the key properties of [2-phenyl-4-(pyridin-2-yliminomethyl)-1,3-oxazol-5-yl] acetate?
[2-phenyl-4-(pyridin-2-yliminomethyl)-1,3-oxazol-5-yl] acetate has a molecular weight of 307.31 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenyl-4-(pyridin-2-yliminomethyl)-1,3-oxazol-5-yl] acetate is sourced from PubChem (CID 659050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).