8-fluoro-6-[(E)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one

C16H12FNO2 — CID 11637573

IUPAC8-fluoro-6-[(E)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(F)cc(/C=C/c3ccccc3)cc2N1
InChIInChI=1S/C16H12FNO2/c17-13-8-12(7-6-11-4-2-1-3-5-11)9-14-16(13)20-10-15(19)18-14/h1-9H,10H2,(H,18,19)/b7-6+
InChIKeyJOGGGUGOFMVJOX-VOTSOKGWSA-N
MW269.27 g/mol
LogP3.33
Rot. Bonds2

About 8-fluoro-6-[(E)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one

8-fluoro-6-[(E)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one (PubChem CID 11637573) has the molecular formula C16H12FNO2 and a molecular weight of 269.27 g/mol. Its IUPAC name is 8-fluoro-6-[(E)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-fluoro-6-[(E)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one
PubChem CID11637573
Molecular FormulaC16H12FNO2
Molecular Weight269.27 g/mol
Exact Mass269.09
IUPAC Name8-fluoro-6-[(E)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(F)cc(/C=C/c3ccccc3)cc2N1
InChIInChI=1S/C16H12FNO2/c17-13-8-12(7-6-11-4-2-1-3-5-11)9-14-16(13)20-10-15(19)18-14/h1-9H,10H2,(H,18,19)/b7-6+
InChIKeyJOGGGUGOFMVJOX-VOTSOKGWSA-N
XLogP3.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-ethenyl-8-fluoro-4H-1,4-benzoxazin-3-one
CID 69375022
6-[2-(2-methoxyphenyl)ethenyl]-8-methyl-4H-1,4-benzoxazin-3-one
CID 68978531
6-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 68977937
7-[(E)-2-phenylethenyl]-1H-pyrido[3,4-b][1,4]oxazin-2-one
CID 86730947
(3Z)-3-[(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]piperidine-1-carboxylic acid
CID 68947740
6-(aminomethyl)-8-fluoro-4H-1,4-benzoxazin-3-one;hydrochloride
CID 91666287
6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-4H-1,4-benzoxazin-3-one
CID 11659400
4-chloro-2-[(E)-2-phenylethenyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one
CID 59138887
6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 68982207
6-(2,2-diphenylethenyl)-4H-1,4-benzoxazin-3-one
CID 11702621
pyrrolidine-2,5-dione;stilbene
CID 70488570
6,7-difluoro-4H-1,4-benzoxazin-3-one
CID 46930344

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[(E)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-fluoro-6-[(E)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one (CID 11637573) is 8-fluoro-6-[(E)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-fluoro-6-[(E)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-fluoro-6-[(E)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one is O=C1COc2c(F)cc(/C=C/c3ccccc3)cc2N1.
What is the InChIKey of 8-fluoro-6-[(E)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is JOGGGUGOFMVJOX-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H12FNO2/c17-13-8-12(7-6-11-4-2-1-3-5-11)9-14-16(13)20-10-15(19)18-14/h1-9H,10H2,(H,18,19)/b7-6+.
What are the key properties of 8-fluoro-6-[(E)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one?
8-fluoro-6-[(E)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 269.27 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-[(E)-2-phenylethenyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 11637573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).