[2-[(E)-2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate

C19H13NO5 — CID 5378406

IUPAC[2-[(E)-2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(/C=C/c3ccc(C=O)cc3)oc(=O)c2c1
InChIInChI=1S/C19H13NO5/c1-12(22)24-15-7-8-17-16(10-15)19(23)25-18(20-17)9-6-13-2-4-14(11-21)5-3-13/h2-11H,1H3/b9-6+
InChIKeyDTIHFGGLAKMMET-RMKNXTFCSA-N
MW335.32 g/mol
LogP3.10
Rot. Bonds4

About [2-[(E)-2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate

[2-[(E)-2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate (PubChem CID 5378406) has the molecular formula C19H13NO5 and a molecular weight of 335.32 g/mol. Its IUPAC name is [2-[(E)-2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate.

Molecular Properties

Compound Name[2-[(E)-2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
PubChem CID5378406
Molecular FormulaC19H13NO5
Molecular Weight335.32 g/mol
Exact Mass335.08
IUPAC Name[2-[(E)-2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(/C=C/c3ccc(C=O)cc3)oc(=O)c2c1
InChIInChI=1S/C19H13NO5/c1-12(22)24-15-7-8-17-16(10-15)19(23)25-18(20-17)9-6-13-2-4-14(11-21)5-3-13/h2-11H,1H3/b9-6+
InChIKeyDTIHFGGLAKMMET-RMKNXTFCSA-N
XLogP3.10
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate?
The IUPAC name of [2-[(E)-2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate (CID 5378406) is [2-[(E)-2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate.
What is the SMILES notation for [2-[(E)-2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate?
The canonical SMILES for [2-[(E)-2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate is CC(=O)Oc1ccc2nc(/C=C/c3ccc(C=O)cc3)oc(=O)c2c1.
What is the InChIKey of [2-[(E)-2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate?
The InChIKey is DTIHFGGLAKMMET-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H13NO5/c1-12(22)24-15-7-8-17-16(10-15)19(23)25-18(20-17)9-6-13-2-4-14(11-21)5-3-13/h2-11H,1H3/b9-6+.
What are the key properties of [2-[(E)-2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate?
[2-[(E)-2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate has a molecular weight of 335.32 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate is sourced from PubChem (CID 5378406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).