benzyl 2-[6-(difluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate

C22H21F2NO4 — CID 19354661

IUPACbenzyl 2-[6-(difluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate
SMILESCC(C)(C(=O)OCc1ccccc1)N1COC(C(F)F)=C(c2ccccc2)C1=O
InChIInChI=1S/C22H21F2NO4/c1-22(2,21(27)28-13-15-9-5-3-6-10-15)25-14-29-18(19(23)24)17(20(25)26)16-11-7-4-8-12-16/h3-12,19H,13-14H2,1-2H3
InChIKeyOHHXYLDWGCWFCK-UHFFFAOYSA-N
MW401.41 g/mol
LogP4.00
Rot. Bonds6

About benzyl 2-[6-(difluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate

benzyl 2-[6-(difluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate (PubChem CID 19354661) has the molecular formula C22H21F2NO4 and a molecular weight of 401.41 g/mol. Its IUPAC name is benzyl 2-[6-(difluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[6-(difluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate
PubChem CID19354661
Molecular FormulaC22H21F2NO4
Molecular Weight401.41 g/mol
Exact Mass401.14
IUPAC Namebenzyl 2-[6-(difluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate
SMILESCC(C)(C(=O)OCc1ccccc1)N1COC(C(F)F)=C(c2ccccc2)C1=O
InChIInChI=1S/C22H21F2NO4/c1-22(2,21(27)28-13-15-9-5-3-6-10-15)25-14-29-18(19(23)24)17(20(25)26)16-11-7-4-8-12-16/h3-12,19H,13-14H2,1-2H3
InChIKeyOHHXYLDWGCWFCK-UHFFFAOYSA-N
XLogP4.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 2-[6-(difluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-(difluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
The IUPAC name of benzyl 2-[6-(difluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate (CID 19354661) is benzyl 2-[6-(difluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate.
What is the SMILES notation for benzyl 2-[6-(difluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
The canonical SMILES for benzyl 2-[6-(difluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate is CC(C)(C(=O)OCc1ccccc1)N1COC(C(F)F)=C(c2ccccc2)C1=O.
What is the InChIKey of benzyl 2-[6-(difluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
The InChIKey is OHHXYLDWGCWFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO4/c1-22(2,21(27)28-13-15-9-5-3-6-10-15)25-14-29-18(19(23)24)17(20(25)26)16-11-7-4-8-12-16/h3-12,19H,13-14H2,1-2H3.
What are the key properties of benzyl 2-[6-(difluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
benzyl 2-[6-(difluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate has a molecular weight of 401.41 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[6-(difluoromethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 19354661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).