6-fluoro-3-[(E)-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one

C17H12FNO2 — CID 139191519

IUPAC6-fluoro-3-[(E)-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one
SMILESCc1ccc(/C=C/c2nc3cc(F)ccc3oc2=O)cc1
InChIInChI=1S/C17H12FNO2/c1-11-2-4-12(5-3-11)6-8-14-17(20)21-16-9-7-13(18)10-15(16)19-14/h2-10H,1H3/b8-6+
InChIKeyVVDSPSJTAPDAPK-SOFGYWHQSA-N
MW281.29 g/mol
LogP3.81
Rot. Bonds2

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

6-fluoro-3-[(E)-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one (PubChem CID 139191519) has the molecular formula C17H12FNO2 and a molecular weight of 281.29 g/mol. Its IUPAC name is 6-fluoro-3-[(E)-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name6-fluoro-3-[(E)-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one
PubChem CID139191519
Molecular FormulaC17H12FNO2
Molecular Weight281.29 g/mol
Exact Mass281.09
IUPAC Name6-fluoro-3-[(E)-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one
SMILESCc1ccc(/C=C/c2nc3cc(F)ccc3oc2=O)cc1
InChIInChI=1S/C17H12FNO2/c1-11-2-4-12(5-3-11)6-8-14-17(20)21-16-9-7-13(18)10-15(16)19-14/h2-10H,1H3/b8-6+
InChIKeyVVDSPSJTAPDAPK-SOFGYWHQSA-N
XLogP3.81
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[(E)-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one?
The IUPAC name of 6-fluoro-3-[(E)-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one (CID 139191519) is 6-fluoro-3-[(E)-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one.
What is the SMILES notation for 6-fluoro-3-[(E)-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one?
The canonical SMILES for 6-fluoro-3-[(E)-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one is Cc1ccc(/C=C/c2nc3cc(F)ccc3oc2=O)cc1.
What is the InChIKey of 6-fluoro-3-[(E)-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one?
The InChIKey is VVDSPSJTAPDAPK-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H12FNO2/c1-11-2-4-12(5-3-11)6-8-14-17(20)21-16-9-7-13(18)10-15(16)19-14/h2-10H,1H3/b8-6+.
What are the key properties of 6-fluoro-3-[(E)-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one?
6-fluoro-3-[(E)-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one has a molecular weight of 281.29 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[(E)-2-(4-methylphenyl)ethenyl]-1,4-benzoxazin-2-one is sourced from PubChem (CID 139191519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).