butyl 2-[6-(fluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate

C19H24FNO4 — CID 19354573

IUPACbutyl 2-[6-(fluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate
SMILESCCCCOC(=O)C(C)(C)N1COC(CF)=C(c2ccccc2)C1=O
InChIInChI=1S/C19H24FNO4/c1-4-5-11-24-18(23)19(2,3)21-13-25-15(12-20)16(17(21)22)14-9-7-6-8-10-14/h6-10H,4-5,11-13H2,1-3H3
InChIKeyVYXLZYAPFLUULN-UHFFFAOYSA-N
MW349.40 g/mol
LogP3.31
Rot. Bonds7

About butyl 2-[6-(fluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate

butyl 2-[6-(fluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate (PubChem CID 19354573) has the molecular formula C19H24FNO4 and a molecular weight of 349.40 g/mol. Its IUPAC name is butyl 2-[6-(fluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Namebutyl 2-[6-(fluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate
PubChem CID19354573
Molecular FormulaC19H24FNO4
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Namebutyl 2-[6-(fluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate
SMILESCCCCOC(=O)C(C)(C)N1COC(CF)=C(c2ccccc2)C1=O
InChIInChI=1S/C19H24FNO4/c1-4-5-11-24-18(23)19(2,3)21-13-25-15(12-20)16(17(21)22)14-9-7-6-8-10-14/h6-10H,4-5,11-13H2,1-3H3
InChIKeyVYXLZYAPFLUULN-UHFFFAOYSA-N
XLogP3.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[6-(fluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
The IUPAC name of butyl 2-[6-(fluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate (CID 19354573) is butyl 2-[6-(fluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate.
What is the SMILES notation for butyl 2-[6-(fluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
The canonical SMILES for butyl 2-[6-(fluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate is CCCCOC(=O)C(C)(C)N1COC(CF)=C(c2ccccc2)C1=O.
What is the InChIKey of butyl 2-[6-(fluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
The InChIKey is VYXLZYAPFLUULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO4/c1-4-5-11-24-18(23)19(2,3)21-13-25-15(12-20)16(17(21)22)14-9-7-6-8-10-14/h6-10H,4-5,11-13H2,1-3H3.
What are the key properties of butyl 2-[6-(fluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
butyl 2-[6-(fluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate has a molecular weight of 349.40 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[6-(fluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 19354573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).