phenacyl 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate

C18H15NO5 — CID 650249

IUPACphenacyl 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate
SMILESO=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1ccccc1
InChIInChI=1S/C18H15NO5/c20-15(13-6-2-1-3-7-13)12-23-17(21)10-19-11-18(22)24-16-9-5-4-8-14(16)19/h1-9H,10-12H2
InChIKeyTURNYEDEOBNEKJ-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.84
Rot. Bonds5

About phenacyl 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate

phenacyl 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate (PubChem CID 650249) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is phenacyl 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Namephenacyl 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate
PubChem CID650249
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Namephenacyl 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate
SMILESO=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1ccccc1
InChIInChI=1S/C18H15NO5/c20-15(13-6-2-1-3-7-13)12-23-17(21)10-19-11-18(22)24-16-9-5-4-8-14(16)19/h1-9H,10-12H2
InChIKeyTURNYEDEOBNEKJ-UHFFFAOYSA-N
XLogP1.84
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenacyl 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of phenacyl 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate (CID 650249) is phenacyl 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for phenacyl 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for phenacyl 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate is O=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate?
The InChIKey is TURNYEDEOBNEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c20-15(13-6-2-1-3-7-13)12-23-17(21)10-19-11-18(22)24-16-9-5-4-8-14(16)19/h1-9H,10-12H2.
What are the key properties of phenacyl 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate?
phenacyl 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate has a molecular weight of 325.32 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 650249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).