3-[4-(2,5-difluorophenyl)-2-methyl-3-oxobutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one

C22H21F2NO3 — CID 18795501

IUPAC3-[4-(2,5-difluorophenyl)-2-methyl-3-oxobutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)Cc2cc(F)ccc2F)CO1
InChIInChI=1S/C22H21F2NO3/c1-14-20(15-7-5-4-6-8-15)21(27)25(13-28-14)22(2,3)19(26)12-16-11-17(23)9-10-18(16)24/h4-11H,12-13H2,1-3H3
InChIKeyPMFLCXWNAREVKK-UHFFFAOYSA-N
MW385.41 g/mol
LogP4.10
Rot. Bonds5

About 3-[4-(2,5-difluorophenyl)-2-methyl-3-oxobutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one

3-[4-(2,5-difluorophenyl)-2-methyl-3-oxobutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one (PubChem CID 18795501) has the molecular formula C22H21F2NO3 and a molecular weight of 385.41 g/mol. Its IUPAC name is 3-[4-(2,5-difluorophenyl)-2-methyl-3-oxobutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one.

Molecular Properties

Compound Name3-[4-(2,5-difluorophenyl)-2-methyl-3-oxobutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
PubChem CID18795501
Molecular FormulaC22H21F2NO3
Molecular Weight385.41 g/mol
Exact Mass385.15
IUPAC Name3-[4-(2,5-difluorophenyl)-2-methyl-3-oxobutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)Cc2cc(F)ccc2F)CO1
InChIInChI=1S/C22H21F2NO3/c1-14-20(15-7-5-4-6-8-15)21(27)25(13-28-14)22(2,3)19(26)12-16-11-17(23)9-10-18(16)24/h4-11H,12-13H2,1-3H3
InChIKeyPMFLCXWNAREVKK-UHFFFAOYSA-N
XLogP4.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-difluorophenyl)-2-methyl-3-oxobutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The IUPAC name of 3-[4-(2,5-difluorophenyl)-2-methyl-3-oxobutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one (CID 18795501) is 3-[4-(2,5-difluorophenyl)-2-methyl-3-oxobutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one.
What is the SMILES notation for 3-[4-(2,5-difluorophenyl)-2-methyl-3-oxobutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The canonical SMILES for 3-[4-(2,5-difluorophenyl)-2-methyl-3-oxobutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one is CC1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)Cc2cc(F)ccc2F)CO1.
What is the InChIKey of 3-[4-(2,5-difluorophenyl)-2-methyl-3-oxobutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The InChIKey is PMFLCXWNAREVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO3/c1-14-20(15-7-5-4-6-8-15)21(27)25(13-28-14)22(2,3)19(26)12-16-11-17(23)9-10-18(16)24/h4-11H,12-13H2,1-3H3.
What are the key properties of 3-[4-(2,5-difluorophenyl)-2-methyl-3-oxobutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
3-[4-(2,5-difluorophenyl)-2-methyl-3-oxobutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one has a molecular weight of 385.41 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-difluorophenyl)-2-methyl-3-oxobutan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one is sourced from PubChem (CID 18795501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).