ethane;3-[3-hydroxy-3-[2-methyl-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one;toluene

C23H28F3NO4 — CID 143177144

IUPACethane;3-[3-hydroxy-3-[2-methyl-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one;toluene
SMILESCC.Cc1ccc(C(F)(F)F)cc1C(O)CC(=O)N1CCOC1=O.Cc1ccccc1
InChIInChI=1S/C14H14F3NO4.C7H8.C2H6/c1-8-2-3-9(14(15,16)17)6-10(8)11(19)7-12(20)18-4-5-22-13(18)21;1-7-5-3-2-4-6-7;1-2/h2-3,6,11,19H,4-5,7H2,1H3;2-6H,1H3;1-2H3
InChIKeyBPRBWJFURDEINY-UHFFFAOYSA-N
MW439.47 g/mol
LogP5.44
Rot. Bonds3

About ethane;3-[3-hydroxy-3-[2-methyl-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one;toluene

ethane;3-[3-hydroxy-3-[2-methyl-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one;toluene (PubChem CID 143177144) has the molecular formula C23H28F3NO4 and a molecular weight of 439.47 g/mol. Its IUPAC name is ethane;3-[3-hydroxy-3-[2-methyl-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one;toluene.

Molecular Properties

Compound Nameethane;3-[3-hydroxy-3-[2-methyl-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one;toluene
PubChem CID143177144
Molecular FormulaC23H28F3NO4
Molecular Weight439.47 g/mol
Exact Mass439.20
IUPAC Nameethane;3-[3-hydroxy-3-[2-methyl-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one;toluene
SMILESCC.Cc1ccc(C(F)(F)F)cc1C(O)CC(=O)N1CCOC1=O.Cc1ccccc1
InChIInChI=1S/C14H14F3NO4.C7H8.C2H6/c1-8-2-3-9(14(15,16)17)6-10(8)11(19)7-12(20)18-4-5-22-13(18)21;1-7-5-3-2-4-6-7;1-2/h2-3,6,11,19H,4-5,7H2,1H3;2-6H,1H3;1-2H3
InChIKeyBPRBWJFURDEINY-UHFFFAOYSA-N
XLogP5.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[3-hydroxy-3-[2-methyl-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one;toluene?
The IUPAC name of ethane;3-[3-hydroxy-3-[2-methyl-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one;toluene (CID 143177144) is ethane;3-[3-hydroxy-3-[2-methyl-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one;toluene.
What is the SMILES notation for ethane;3-[3-hydroxy-3-[2-methyl-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one;toluene?
The canonical SMILES for ethane;3-[3-hydroxy-3-[2-methyl-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one;toluene is CC.Cc1ccc(C(F)(F)F)cc1C(O)CC(=O)N1CCOC1=O.Cc1ccccc1.
What is the InChIKey of ethane;3-[3-hydroxy-3-[2-methyl-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one;toluene?
The InChIKey is BPRBWJFURDEINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO4.C7H8.C2H6/c1-8-2-3-9(14(15,16)17)6-10(8)11(19)7-12(20)18-4-5-22-13(18)21;1-7-5-3-2-4-6-7;1-2/h2-3,6,11,19H,4-5,7H2,1H3;2-6H,1H3;1-2H3.
What are the key properties of ethane;3-[3-hydroxy-3-[2-methyl-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one;toluene?
ethane;3-[3-hydroxy-3-[2-methyl-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one;toluene has a molecular weight of 439.47 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[3-hydroxy-3-[2-methyl-5-(trifluoromethyl)phenyl]propanoyl]-1,3-oxazolidin-2-one;toluene is sourced from PubChem (CID 143177144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).