ethyl 2,2-difluoro-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate

C19H21F2NO5 — CID 22118347

IUPACethyl 2,2-difluoro-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate
SMILESCCOC(=O)C(F)(F)C(=O)C(C)(C)N1COC(C)=C(c2ccccc2)C1=O
InChIInChI=1S/C19H21F2NO5/c1-5-26-17(25)19(20,21)16(24)18(3,4)22-11-27-12(2)14(15(22)23)13-9-7-6-8-10-13/h6-10H,5,11H2,1-4H3
InChIKeyUVNXMAWKSUASRF-UHFFFAOYSA-N
MW381.38 g/mol
LogP2.78
Rot. Bonds6

About ethyl 2,2-difluoro-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate

ethyl 2,2-difluoro-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate (PubChem CID 22118347) has the molecular formula C19H21F2NO5 and a molecular weight of 381.38 g/mol. Its IUPAC name is ethyl 2,2-difluoro-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate
PubChem CID22118347
Molecular FormulaC19H21F2NO5
Molecular Weight381.38 g/mol
Exact Mass381.14
IUPAC Nameethyl 2,2-difluoro-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate
SMILESCCOC(=O)C(F)(F)C(=O)C(C)(C)N1COC(C)=C(c2ccccc2)C1=O
InChIInChI=1S/C19H21F2NO5/c1-5-26-17(25)19(20,21)16(24)18(3,4)22-11-27-12(2)14(15(22)23)13-9-7-6-8-10-13/h6-10H,5,11H2,1-4H3
InChIKeyUVNXMAWKSUASRF-UHFFFAOYSA-N
XLogP2.78
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-methyl-5-phenyl-3-(7,7,7-trifluoro-2-methyl-3-oxoheptan-2-yl)-2H-1,3-oxazin-4-one
CID 18795453
5-(2-fluorophenyl)-6-methyl-3-(2-methyl-3-oxohexan-2-yl)-2H-1,3-oxazin-4-one
CID 18795480
5-(2-fluorophenyl)-6-methyl-3-(2-methyl-3-oxoheptan-2-yl)-2H-1,3-oxazin-4-one
CID 18795536
butyl 2-[6-(fluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate
CID 19354573
2-[6-(fluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoic acid
CID 19354574
2-(6-difluoromethyl-2,3-dihydro-4-oxo-5-phenyl-4H-1,3-oxazin-3-yl)-2-methylpropanoic acid
CID 19354606
diethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate
CID 22118273
1-(3,5-difluorophenyl)-2-(2,3-dihydro-6-methoxycarbonylmethyl-4-oxo-5-phenyl-4H-1,3-oxazin-3-yl)-2-methylpropan-1-one
CID 22118274
dimethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate
CID 22118345
ethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]acetate
CID 22118348
tert butyl 2-(6-fluoromethyl-2,3-dihydro-4-oxo-5-phenyl-4H-1,3-oxazin-3-yl)-2-methylpropanoate
CID 53882279
methyl 2-[(2-fluorophenyl)methylidene]-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate
CID 54288846

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate?
The IUPAC name of ethyl 2,2-difluoro-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate (CID 22118347) is ethyl 2,2-difluoro-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate.
What is the SMILES notation for ethyl 2,2-difluoro-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate?
The canonical SMILES for ethyl 2,2-difluoro-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate is CCOC(=O)C(F)(F)C(=O)C(C)(C)N1COC(C)=C(c2ccccc2)C1=O.
What is the InChIKey of ethyl 2,2-difluoro-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate?
The InChIKey is UVNXMAWKSUASRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO5/c1-5-26-17(25)19(20,21)16(24)18(3,4)22-11-27-12(2)14(15(22)23)13-9-7-6-8-10-13/h6-10H,5,11H2,1-4H3.
What are the key properties of ethyl 2,2-difluoro-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate?
ethyl 2,2-difluoro-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate has a molecular weight of 381.38 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate is sourced from PubChem (CID 22118347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).