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

C22H19F2NO5 — CID 22118316

IUPAC2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]acetic acid
SMILESCC(C)(C(=O)c1cc(F)cc(F)c1)N1COC(CC(=O)O)=C(c2ccccc2)C1=O
InChIInChI=1S/C22H19F2NO5/c1-22(2,20(28)14-8-15(23)10-16(24)9-14)25-12-30-17(11-18(26)27)19(21(25)29)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H,26,27)
InChIKeyJWMYOFJNDLGEGN-UHFFFAOYSA-N
MW415.39 g/mol
LogP3.63
Rot. Bonds6

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

2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]acetic acid (PubChem CID 22118316) has the molecular formula C22H19F2NO5 and a molecular weight of 415.39 g/mol. Its IUPAC name is 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]acetic acid
PubChem CID22118316
Molecular FormulaC22H19F2NO5
Molecular Weight415.39 g/mol
Exact Mass415.12
IUPAC Name2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]acetic acid
SMILESCC(C)(C(=O)c1cc(F)cc(F)c1)N1COC(CC(=O)O)=C(c2ccccc2)C1=O
InChIInChI=1S/C22H19F2NO5/c1-22(2,20(28)14-8-15(23)10-16(24)9-14)25-12-30-17(11-18(26)27)19(21(25)29)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H,26,27)
InChIKeyJWMYOFJNDLGEGN-UHFFFAOYSA-N
XLogP3.63
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(2-fluorophenyl)-6-methyl-4-oxo-2H-1,3-oxazin-3(4H)-yl]-2-methylpropanoic acid
CID 36995404
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
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
3-[1-(4-fluorophenyl)-2-methyl-1-oxopropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
CID 18795534

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]acetic acid?
The IUPAC name of 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]acetic acid (CID 22118316) is 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]acetic acid.
What is the SMILES notation for 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]acetic acid?
The canonical SMILES for 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]acetic acid is CC(C)(C(=O)c1cc(F)cc(F)c1)N1COC(CC(=O)O)=C(c2ccccc2)C1=O.
What is the InChIKey of 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]acetic acid?
The InChIKey is JWMYOFJNDLGEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO5/c1-22(2,20(28)14-8-15(23)10-16(24)9-14)25-12-30-17(11-18(26)27)19(21(25)29)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H,26,27).
What are the key properties of 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]acetic acid?
2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]acetic acid has a molecular weight of 415.39 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(3,5-difluorophenyl)-2-methyl-1-oxopropan-2-yl]-4-oxo-5-phenyl-2H-1,3-oxazin-6-yl]acetic acid is sourced from PubChem (CID 22118316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).