6-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-4H-1,4-benzoxazin-3-one

C16H12FNO3 — CID 68977937

IUPAC6-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C=Cc3ccc(O)c(F)c3)cc2N1
InChIInChI=1S/C16H12FNO3/c17-12-7-10(3-5-14(12)19)1-2-11-4-6-15-13(8-11)18-16(20)9-21-15/h1-8,19H,9H2,(H,18,20)
InChIKeyZDOMEYRXZVPGAP-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.03
Rot. Bonds2

About 6-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-4H-1,4-benzoxazin-3-one

6-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-4H-1,4-benzoxazin-3-one (PubChem CID 68977937) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 6-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
PubChem CID68977937
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name6-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C=Cc3ccc(O)c(F)c3)cc2N1
InChIInChI=1S/C16H12FNO3/c17-12-7-10(3-5-14(12)19)1-2-11-4-6-15-13(8-11)18-16(20)9-21-15/h1-8,19H,9H2,(H,18,20)
InChIKeyZDOMEYRXZVPGAP-UHFFFAOYSA-N
XLogP3.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 68982207
6,7-difluoro-4H-1,4-benzoxazin-3-one
CID 46930344
6-[(E)-2-(6-oxo-1H-pyrimidin-2-yl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 100638920
6-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-4H-1,4-benzoxazin-3-one
CID 76611324
4-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzaldehyde
CID 76611328
2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 68978797
6-(2,2-diphenylethenyl)-4H-1,4-benzoxazin-3-one
CID 11702621
5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87966357
8-fluoro-6-[(E)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one
CID 11637573
7-fluoro-6-iodo-4H-1,4-benzoxazin-3-one
CID 22625608
(3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid
CID 57415809
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-4H-1,4-benzoxazin-3-one (CID 68977937) is 6-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C=Cc3ccc(O)c(F)c3)cc2N1.
What is the InChIKey of 6-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is ZDOMEYRXZVPGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c17-12-7-10(3-5-14(12)19)1-2-11-4-6-15-13(8-11)18-16(20)9-21-15/h1-8,19H,9H2,(H,18,20).
What are the key properties of 6-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-4H-1,4-benzoxazin-3-one?
6-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 285.27 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 68977937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).