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

C19H13NO5 — CID 626222

IUPAC[2-[2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(C=Cc3ccc(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
InChIKeyDTIHFGGLAKMMET-UHFFFAOYSA-N
MW335.32 g/mol
LogP3.10
Rot. Bonds4

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

[2-[2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate (PubChem CID 626222) has the molecular formula C19H13NO5 and a molecular weight of 335.32 g/mol. Its IUPAC name is [2-[2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate.

Molecular Properties

Compound Name[2-[2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
PubChem CID626222
Molecular FormulaC19H13NO5
Molecular Weight335.32 g/mol
Exact Mass335.08
IUPAC Name[2-[2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(C=Cc3ccc(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
InChIKeyDTIHFGGLAKMMET-UHFFFAOYSA-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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Related Compounds

[2-[2-(3-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 2915188
2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxy-3,1-benzoxazin-4-one
CID 54292298
(2-benzyl-4-oxo-3,1-benzoxazin-6-yl) acetate
CID 789612
6-iodo-2-[(E)-2-(4-methylphenyl)ethenyl]-3,1-benzoxazin-4-one
CID 53329596
(2-naphthalen-2-yl-4-oxo-3,1-benzoxazin-6-yl) acetate
CID 9321741
6-iodo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-4-one
CID 53329594
6-bromo-2-(2-phenylethenyl)-3,1-benzoxazin-4-one
CID 2878832
[2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 1274423
[2-oxo-4-(2-phenylethenyl)chromen-7-yl] acetate
CID 91605993
(4-formylphenyl) 2,5-diacetyloxybenzoate
CID 11624300
(3-formyl-2H-indazol-5-yl) acetate
CID 86682047
(2,4-dichloroquinazolin-6-yl) acetate
CID 101166088

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate?
The IUPAC name of [2-[2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate (CID 626222) is [2-[2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate.
What is the SMILES notation for [2-[2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate?
The canonical SMILES for [2-[2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate is CC(=O)Oc1ccc2nc(C=Cc3ccc(C=O)cc3)oc(=O)c2c1.
What is the InChIKey of [2-[2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate?
The InChIKey is DTIHFGGLAKMMET-UHFFFAOYSA-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.
What are the key properties of [2-[2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate?
[2-[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-[2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate is sourced from PubChem (CID 626222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).