methyl 2-[(2-fluorophenyl)methylidene]-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate

C25H24FNO5 — CID 54288846

IUPACmethyl 2-[(2-fluorophenyl)methylidene]-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate
SMILESCOC(=O)C(=Cc1ccccc1F)C(=O)C(C)(C)N1COC(C)=C(c2ccccc2)C1=O
InChIInChI=1S/C25H24FNO5/c1-16-21(17-10-6-5-7-11-17)23(29)27(15-32-16)25(2,3)22(28)19(24(30)31-4)14-18-12-8-9-13-20(18)26/h5-14H,15H2,1-4H3
InChIKeyRWBNBTZQPQMHGA-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.98
Rot. Bonds6

About methyl 2-[(2-fluorophenyl)methylidene]-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate

methyl 2-[(2-fluorophenyl)methylidene]-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate (PubChem CID 54288846) has the molecular formula C25H24FNO5 and a molecular weight of 437.47 g/mol. Its IUPAC name is methyl 2-[(2-fluorophenyl)methylidene]-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-[(2-fluorophenyl)methylidene]-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate
PubChem CID54288846
Molecular FormulaC25H24FNO5
Molecular Weight437.47 g/mol
Exact Mass437.16
IUPAC Namemethyl 2-[(2-fluorophenyl)methylidene]-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate
SMILESCOC(=O)C(=Cc1ccccc1F)C(=O)C(C)(C)N1COC(C)=C(c2ccccc2)C1=O
InChIInChI=1S/C25H24FNO5/c1-16-21(17-10-6-5-7-11-17)23(29)27(15-32-16)25(2,3)22(28)19(24(30)31-4)14-18-12-8-9-13-20(18)26/h5-14H,15H2,1-4H3
InChIKeyRWBNBTZQPQMHGA-UHFFFAOYSA-N
XLogP3.98
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3,5-difluorophenyl)-2-methyl-3-oxobutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
CID 18795471
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
3-[1-(4-fluorophenyl)-2-methyl-1-oxopropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
CID 18795534
3-[4-(4-fluorophenyl)-2-methyl-3-oxobutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
CID 18795545
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
1-(3,5-difluorophenyl)-2-(6-carboxymethyl-2,3-dihydro-4-oxo-5-phenyl-4H-1,3-oxazin-3-yl)-2-methylpropan-1-one
CID 22118316
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 2,2-difluoro-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate
CID 22118347
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
4-ethyl-6-[2-(3-fluorophenyl)-2-oxoethyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317254

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-fluorophenyl)methylidene]-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate?
The IUPAC name of methyl 2-[(2-fluorophenyl)methylidene]-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate (CID 54288846) is methyl 2-[(2-fluorophenyl)methylidene]-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate.
What is the SMILES notation for methyl 2-[(2-fluorophenyl)methylidene]-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate?
The canonical SMILES for methyl 2-[(2-fluorophenyl)methylidene]-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate is COC(=O)C(=Cc1ccccc1F)C(=O)C(C)(C)N1COC(C)=C(c2ccccc2)C1=O.
What is the InChIKey of methyl 2-[(2-fluorophenyl)methylidene]-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate?
The InChIKey is RWBNBTZQPQMHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO5/c1-16-21(17-10-6-5-7-11-17)23(29)27(15-32-16)25(2,3)22(28)19(24(30)31-4)14-18-12-8-9-13-20(18)26/h5-14H,15H2,1-4H3.
What are the key properties of methyl 2-[(2-fluorophenyl)methylidene]-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate?
methyl 2-[(2-fluorophenyl)methylidene]-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate has a molecular weight of 437.47 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-fluorophenyl)methylidene]-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate is sourced from PubChem (CID 54288846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).