dimethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate

C25H23F2NO7 — CID 22118345

IUPACdimethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)c2cc(F)cc(F)c2)CO1
InChIInChI=1S/C25H23F2NO7/c1-25(2,21(29)15-10-16(26)12-17(27)11-15)28-13-35-20(19(23(31)33-3)24(32)34-4)18(22(28)30)14-8-6-5-7-9-14/h5-12,19H,13H2,1-4H3
InChIKeyDWFINJQOKBTEOY-UHFFFAOYSA-N
MW487.46 g/mol
LogP3.12
Rot. Bonds7

About dimethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate

dimethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate (PubChem CID 22118345) has the molecular formula C25H23F2NO7 and a molecular weight of 487.46 g/mol. Its IUPAC name is dimethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate
PubChem CID22118345
Molecular FormulaC25H23F2NO7
Molecular Weight487.46 g/mol
Exact Mass487.14
IUPAC Namedimethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)c2cc(F)cc(F)c2)CO1
InChIInChI=1S/C25H23F2NO7/c1-25(2,21(29)15-10-16(26)12-17(27)11-15)28-13-35-20(19(23(31)33-3)24(32)34-4)18(22(28)30)14-8-6-5-7-9-14/h5-12,19H,13H2,1-4H3
InChIKeyDWFINJQOKBTEOY-UHFFFAOYSA-N
XLogP3.12
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
6-methyl-3-[2-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]-5-phenyl-2H-1,3-oxazin-4-one
CID 18795455
3-[1-(4-fluoro-3-methylphenyl)-2-methyl-1-oxopropan-2-yl]-5-(2-fluorophenyl)-6-methyl-2H-1,3-oxazin-4-one
CID 18795469
3-[4-(3,5-difluorophenyl)-2-methyl-3-oxobutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
CID 18795471
5-(2-fluorophenyl)-3-[1-(4-fluorophenyl)-2-methyl-1-oxopropan-2-yl]-6-methyl-2H-1,3-oxazin-4-one
CID 18795476
5-(2-fluorophenyl)-6-methyl-3-(2-methyl-3-oxohexan-2-yl)-2H-1,3-oxazin-4-one
CID 18795480
3-[1-(4-fluoro-3-methylphenyl)-2-methyl-1-oxopropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
CID 18795485
5-(2-fluorophenyl)-6-methyl-3-[2-methyl-1-(2-methylphenyl)-1-oxopropan-2-yl]-2H-1,3-oxazin-4-one
CID 18795489
3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-oxopropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
CID 18795500
3-[4-(2,5-difluorophenyl)-2-methyl-3-oxobutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
CID 18795501
3-[4-(2,4-difluorophenyl)-2-methyl-3-oxobutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
CID 18795502
6-methyl-3-[2-methyl-1-oxo-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-5-phenyl-2H-1,3-oxazin-4-one
CID 18795514

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate?
The IUPAC name of 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) is dimethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate?
The canonical SMILES for dimethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate is COC(=O)C(C(=O)OC)C1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)c2cc(F)cc(F)c2)CO1.
What is the InChIKey of dimethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate?
The InChIKey is DWFINJQOKBTEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO7/c1-25(2,21(29)15-10-16(26)12-17(27)11-15)28-13-35-20(19(23(31)33-3)24(32)34-4)18(22(28)30)14-8-6-5-7-9-14/h5-12,19H,13H2,1-4H3.
What are the key properties of dimethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate?
dimethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate has a molecular weight of 487.46 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]propanedioate is sourced from PubChem (CID 22118345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).