6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2H-furan-3-yl]-4H-1,4-benzoxazin-3-one

C19H14FNO4 — CID 71660626

IUPAC6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2H-furan-3-yl]-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1OC(=O)C(c2ccc(F)cc2)=C1c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C19H14FNO4/c1-10-17(12-4-7-15-14(8-12)21-16(22)9-24-15)18(19(23)25-10)11-2-5-13(20)6-3-11/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyFLUKKJOWQPEDIT-JTQLQIEISA-N
MW339.32 g/mol
LogP3.01
Rot. Bonds2

About 6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2H-furan-3-yl]-4H-1,4-benzoxazin-3-one

6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2H-furan-3-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 71660626) has the molecular formula C19H14FNO4 and a molecular weight of 339.32 g/mol. Its IUPAC name is 6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2H-furan-3-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2H-furan-3-yl]-4H-1,4-benzoxazin-3-one
PubChem CID71660626
Molecular FormulaC19H14FNO4
Molecular Weight339.32 g/mol
Exact Mass339.09
IUPAC Name6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2H-furan-3-yl]-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1OC(=O)C(c2ccc(F)cc2)=C1c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C19H14FNO4/c1-10-17(12-4-7-15-14(8-12)21-16(22)9-24-15)18(19(23)25-10)11-2-5-13(20)6-3-11/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyFLUKKJOWQPEDIT-JTQLQIEISA-N
XLogP3.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2H-furan-3-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2H-furan-3-yl]-4H-1,4-benzoxazin-3-one (CID 71660626) is 6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2H-furan-3-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2H-furan-3-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2H-furan-3-yl]-4H-1,4-benzoxazin-3-one is C[C@@H]1OC(=O)C(c2ccc(F)cc2)=C1c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2H-furan-3-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is FLUKKJOWQPEDIT-JTQLQIEISA-N. The full InChI is InChI=1S/C19H14FNO4/c1-10-17(12-4-7-15-14(8-12)21-16(22)9-24-15)18(19(23)25-10)11-2-5-13(20)6-3-11/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m0/s1.
What are the key properties of 6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2H-furan-3-yl]-4H-1,4-benzoxazin-3-one?
6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2H-furan-3-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 339.32 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2H-furan-3-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 71660626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).