ethane;ethylbenzene;3-[(2S,4E)-2-hydroxy-5-(trifluoromethyl)octa-4,7-dienoyl]-1,3-oxazolidin-2-one

C22H30F3NO4 — CID 143101028

IUPACethane;ethylbenzene;3-[(2S,4E)-2-hydroxy-5-(trifluoromethyl)octa-4,7-dienoyl]-1,3-oxazolidin-2-one
SMILESC=CC/C(=C\C[C@H](O)C(=O)N1CCOC1=O)C(F)(F)F.CC.CCc1ccccc1
InChIInChI=1S/C12H14F3NO4.C8H10.C2H6/c1-2-3-8(12(13,14)15)4-5-9(17)10(18)16-6-7-20-11(16)19;1-2-8-6-4-3-5-7-8;1-2/h2,4,9,17H,1,3,5-7H2;3-7H,2H2,1H3;1-2H3/b8-4+;;/t9-;;/m0../s1
InChIKeyLYWZCBNASLVNTK-OWPFSOMGSA-N
MW429.48 g/mol
LogP5.06
Rot. Bonds6

About ethane;ethylbenzene;3-[(2S,4E)-2-hydroxy-5-(trifluoromethyl)octa-4,7-dienoyl]-1,3-oxazolidin-2-one

ethane;ethylbenzene;3-[(2S,4E)-2-hydroxy-5-(trifluoromethyl)octa-4,7-dienoyl]-1,3-oxazolidin-2-one (PubChem CID 143101028) has the molecular formula C22H30F3NO4 and a molecular weight of 429.48 g/mol. Its IUPAC name is ethane;ethylbenzene;3-[(2S,4E)-2-hydroxy-5-(trifluoromethyl)octa-4,7-dienoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Nameethane;ethylbenzene;3-[(2S,4E)-2-hydroxy-5-(trifluoromethyl)octa-4,7-dienoyl]-1,3-oxazolidin-2-one
PubChem CID143101028
Molecular FormulaC22H30F3NO4
Molecular Weight429.48 g/mol
Exact Mass429.21
IUPAC Nameethane;ethylbenzene;3-[(2S,4E)-2-hydroxy-5-(trifluoromethyl)octa-4,7-dienoyl]-1,3-oxazolidin-2-one
SMILESC=CC/C(=C\C[C@H](O)C(=O)N1CCOC1=O)C(F)(F)F.CC.CCc1ccccc1
InChIInChI=1S/C12H14F3NO4.C8H10.C2H6/c1-2-3-8(12(13,14)15)4-5-9(17)10(18)16-6-7-20-11(16)19;1-2-8-6-4-3-5-7-8;1-2/h2,4,9,17H,1,3,5-7H2;3-7H,2H2,1H3;1-2H3/b8-4+;;/t9-;;/m0../s1
InChIKeyLYWZCBNASLVNTK-OWPFSOMGSA-N
XLogP5.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-2-[(1S)-2-methyl-1-phenylpropyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 101143575
3-[3-phenyl-2-(4-phenylphenyl)propanoyl]-1,3-oxazolidin-2-one
CID 166438755
3-(3-hydroxy-2-methyl-3-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 10682057
3-[4,4,4-trifluoro-3-(1-prop-2-enylpyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one
CID 45140682
S-[(2R)-2-benzyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate
CID 102197437
3-(2-methyl-4-phenylmethoxybutanoyl)-1,3-oxazolidin-2-one
CID 137468469
3-[2-(2-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one;toluene
CID 156875784
3-[(2R)-2-[(1S)-1-cyclohexylethyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 101143579
3-[(2S)-2-hydroxypropanoyl]-1,3-oxazolidin-2-one
CID 71425573
benzyl (2S)-2-[(2S)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl]pyrrolidine-1-carboxylate
CID 15894128
ethyl 2-(dibenzylamino)-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)butanoate
CID 102477685
3-[2-[(2,4-dichlorophenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 59299433

Frequently Asked Questions

What is the IUPAC name of ethane;ethylbenzene;3-[(2S,4E)-2-hydroxy-5-(trifluoromethyl)octa-4,7-dienoyl]-1,3-oxazolidin-2-one?
The IUPAC name of ethane;ethylbenzene;3-[(2S,4E)-2-hydroxy-5-(trifluoromethyl)octa-4,7-dienoyl]-1,3-oxazolidin-2-one (CID 143101028) is ethane;ethylbenzene;3-[(2S,4E)-2-hydroxy-5-(trifluoromethyl)octa-4,7-dienoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for ethane;ethylbenzene;3-[(2S,4E)-2-hydroxy-5-(trifluoromethyl)octa-4,7-dienoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for ethane;ethylbenzene;3-[(2S,4E)-2-hydroxy-5-(trifluoromethyl)octa-4,7-dienoyl]-1,3-oxazolidin-2-one is C=CC/C(=C\C[C@H](O)C(=O)N1CCOC1=O)C(F)(F)F.CC.CCc1ccccc1.
What is the InChIKey of ethane;ethylbenzene;3-[(2S,4E)-2-hydroxy-5-(trifluoromethyl)octa-4,7-dienoyl]-1,3-oxazolidin-2-one?
The InChIKey is LYWZCBNASLVNTK-OWPFSOMGSA-N. The full InChI is InChI=1S/C12H14F3NO4.C8H10.C2H6/c1-2-3-8(12(13,14)15)4-5-9(17)10(18)16-6-7-20-11(16)19;1-2-8-6-4-3-5-7-8;1-2/h2,4,9,17H,1,3,5-7H2;3-7H,2H2,1H3;1-2H3/b8-4+;;/t9-;;/m0../s1.
What are the key properties of ethane;ethylbenzene;3-[(2S,4E)-2-hydroxy-5-(trifluoromethyl)octa-4,7-dienoyl]-1,3-oxazolidin-2-one?
ethane;ethylbenzene;3-[(2S,4E)-2-hydroxy-5-(trifluoromethyl)octa-4,7-dienoyl]-1,3-oxazolidin-2-one has a molecular weight of 429.48 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethylbenzene;3-[(2S,4E)-2-hydroxy-5-(trifluoromethyl)octa-4,7-dienoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 143101028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).