1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione

C22H21BrFNO4 — CID 175568519

IUPAC1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione
SMILESO=C(CCCCC(=O)N1C(=O)OCC1Cc1ccccc1)c1cc(F)cc(Br)c1
InChIInChI=1S/C22H21BrFNO4/c23-17-11-16(12-18(24)13-17)20(26)8-4-5-9-21(27)25-19(14-29-22(25)28)10-15-6-2-1-3-7-15/h1-3,6-7,11-13,19H,4-5,8-10,14H2
InChIKeyQISSNRNNQBMOJH-UHFFFAOYSA-N
MW462.32 g/mol
LogP4.92
Rot. Bonds8

About 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione

1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione (PubChem CID 175568519) has the molecular formula C22H21BrFNO4 and a molecular weight of 462.32 g/mol. Its IUPAC name is 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione.

Molecular Properties

Compound Name1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione
PubChem CID175568519
Molecular FormulaC22H21BrFNO4
Molecular Weight462.32 g/mol
Exact Mass461.06
IUPAC Name1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione
SMILESO=C(CCCCC(=O)N1C(=O)OCC1Cc1ccccc1)c1cc(F)cc(Br)c1
InChIInChI=1S/C22H21BrFNO4/c23-17-11-16(12-18(24)13-17)20(26)8-4-5-9-21(27)25-19(14-29-22(25)28)10-15-6-2-1-3-7-15/h1-3,6-7,11-13,19H,4-5,8-10,14H2
InChIKeyQISSNRNNQBMOJH-UHFFFAOYSA-N
XLogP4.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-1-(4-Fluorophenyl)-5-(2-oxo-4-phenyloxazolidin-3-yl)pentane-1,5-dione
CID 11187377
1-(4-Fluorophenyl)-5-(2-oxo-4-phenyl-3-oxazolidinyl)-1,5-pentanedione
CID 22052685
(R)-1-(4-fluorophenyl)-5-(2-oxo-4-phenyloxazolidin-3-yl)pentane-1,5-dione
CID 29979217
(4R)-4-benzyl-3-[(2R)-2-(4-bromophenyl)-2-fluoroacetyl]-1,3-oxazolidin-2-one
CID 59315506
(4S)-4-Benzyl-3-[5-(4-fluorophenyl)-5-oxopentanoyl]-1,3-oxazolidin-2-one
CID 59643910
(R)-4-benzyl-3-(2-(4-bromo-2-fluorophenyl)acetyl)oxazolidin-2-one
CID 67450104
4-Benzyl-3-[2-(4-bromo-2-fluorophenyl)acetyl]-1,3-oxazolidin-2-one
CID 67450499
(S)-4-benzyl-3-((S)-2-(4-bromo-2-fluorophenyl)propanoyl)oxazolidin-2-one
CID 68229193
(4R)-4-benzyl-3-[2-(4-bromo-2-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 68229925
1-(4-Benzyl-2-oxo-1,3-oxazolidin-3-yl)-5-(4-fluorophenyl)pentane-1,5-dione
CID 68810717
4-Benzyl-3-[2-(4-bromo-2-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 77431166
(S)-4-benzyl-3-(2-(4-bromo-2-fluorophenyl)acetyl)oxazolidin-2-one
CID 86689559

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione?
The IUPAC name of 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione (CID 175568519) is 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione.
What is the SMILES notation for 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione?
The canonical SMILES for 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione is O=C(CCCCC(=O)N1C(=O)OCC1Cc1ccccc1)c1cc(F)cc(Br)c1.
What is the InChIKey of 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione?
The InChIKey is QISSNRNNQBMOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFNO4/c23-17-11-16(12-18(24)13-17)20(26)8-4-5-9-21(27)25-19(14-29-22(25)28)10-15-6-2-1-3-7-15/h1-3,6-7,11-13,19H,4-5,8-10,14H2.
What are the key properties of 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione?
1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione has a molecular weight of 462.32 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione is sourced from PubChem (CID 175568519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).