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

C22H22BrNO4 — CID 19354577

IUPACbenzyl 2-[6-(bromomethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate
SMILESCC(C)(C(=O)OCc1ccccc1)N1COC(CBr)=C(c2ccccc2)C1=O
InChIInChI=1S/C22H22BrNO4/c1-22(2,21(26)27-14-16-9-5-3-6-10-16)24-15-28-18(13-23)19(20(24)25)17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3
InChIKeyPWKSZLCJQHYZGS-UHFFFAOYSA-N
MW444.33 g/mol
LogP4.13
Rot. Bonds6

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

benzyl 2-[6-(bromomethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate (PubChem CID 19354577) has the molecular formula C22H22BrNO4 and a molecular weight of 444.33 g/mol. Its IUPAC name is benzyl 2-[6-(bromomethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[6-(bromomethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate
PubChem CID19354577
Molecular FormulaC22H22BrNO4
Molecular Weight444.33 g/mol
Exact Mass443.07
IUPAC Namebenzyl 2-[6-(bromomethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate
SMILESCC(C)(C(=O)OCc1ccccc1)N1COC(CBr)=C(c2ccccc2)C1=O
InChIInChI=1S/C22H22BrNO4/c1-22(2,21(26)27-14-16-9-5-3-6-10-16)24-15-28-18(13-23)19(20(24)25)17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3
InChIKeyPWKSZLCJQHYZGS-UHFFFAOYSA-N
XLogP4.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-(bromomethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
The IUPAC name of benzyl 2-[6-(bromomethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate (CID 19354577) is benzyl 2-[6-(bromomethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate.
What is the SMILES notation for benzyl 2-[6-(bromomethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
The canonical SMILES for benzyl 2-[6-(bromomethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate is CC(C)(C(=O)OCc1ccccc1)N1COC(CBr)=C(c2ccccc2)C1=O.
What is the InChIKey of benzyl 2-[6-(bromomethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
The InChIKey is PWKSZLCJQHYZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO4/c1-22(2,21(26)27-14-16-9-5-3-6-10-16)24-15-28-18(13-23)19(20(24)25)17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3.
What are the key properties of benzyl 2-[6-(bromomethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate?
benzyl 2-[6-(bromomethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate has a molecular weight of 444.33 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[6-(bromomethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 19354577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).