4-benzyl-3-[2-(4-bromo-2-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one

C19H17BrFNO3 — CID 77431166

IUPAC4-benzyl-3-[2-(4-bromo-2-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one
SMILESCC(C(=O)N1C(=O)OCC1Cc1ccccc1)c1ccc(Br)cc1F
InChIInChI=1S/C19H17BrFNO3/c1-12(16-8-7-14(20)10-17(16)21)18(23)22-15(11-25-19(22)24)9-13-5-3-2-4-6-13/h2-8,10,12,15H,9,11H2,1H3
InChIKeyCWDJNROMYDRRCY-UHFFFAOYSA-N
MW406.25 g/mol
LogP4.28
Rot. Bonds4

About 4-benzyl-3-[2-(4-bromo-2-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one

4-benzyl-3-[2-(4-bromo-2-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one (PubChem CID 77431166) has the molecular formula C19H17BrFNO3 and a molecular weight of 406.25 g/mol. Its IUPAC name is 4-benzyl-3-[2-(4-bromo-2-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-benzyl-3-[2-(4-bromo-2-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one
PubChem CID77431166
Molecular FormulaC19H17BrFNO3
Molecular Weight406.25 g/mol
Exact Mass405.04
IUPAC Name4-benzyl-3-[2-(4-bromo-2-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one
SMILESCC(C(=O)N1C(=O)OCC1Cc1ccccc1)c1ccc(Br)cc1F
InChIInChI=1S/C19H17BrFNO3/c1-12(16-8-7-14(20)10-17(16)21)18(23)22-15(11-25-19(22)24)9-13-5-3-2-4-6-13/h2-8,10,12,15H,9,11H2,1H3
InChIKeyCWDJNROMYDRRCY-UHFFFAOYSA-N
XLogP4.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[2-(4-bromo-2-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-benzyl-3-[2-(4-bromo-2-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one (CID 77431166) is 4-benzyl-3-[2-(4-bromo-2-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-benzyl-3-[2-(4-bromo-2-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-benzyl-3-[2-(4-bromo-2-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one is CC(C(=O)N1C(=O)OCC1Cc1ccccc1)c1ccc(Br)cc1F.
What is the InChIKey of 4-benzyl-3-[2-(4-bromo-2-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one?
The InChIKey is CWDJNROMYDRRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFNO3/c1-12(16-8-7-14(20)10-17(16)21)18(23)22-15(11-25-19(22)24)9-13-5-3-2-4-6-13/h2-8,10,12,15H,9,11H2,1H3.
What are the key properties of 4-benzyl-3-[2-(4-bromo-2-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one?
4-benzyl-3-[2-(4-bromo-2-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one has a molecular weight of 406.25 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[2-(4-bromo-2-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 77431166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).