4,4-dimethyl-3-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one

C15H14F3NO4 — CID 170696041

IUPAC4,4-dimethyl-3-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESCC1(C)COC(=O)N1C(=O)/C=C/c1ccccc1OC(F)(F)F
InChIInChI=1S/C15H14F3NO4/c1-14(2)9-22-13(21)19(14)12(20)8-7-10-5-3-4-6-11(10)23-15(16,17)18/h3-8H,9H2,1-2H3/b8-7+
InChIKeyUIHHSTHFIVUQKX-BQYQJAHWSA-N
MW329.27 g/mol
LogP3.36
Rot. Bonds3

About 4,4-dimethyl-3-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one

4,4-dimethyl-3-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 170696041) has the molecular formula C15H14F3NO4 and a molecular weight of 329.27 g/mol. Its IUPAC name is 4,4-dimethyl-3-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4,4-dimethyl-3-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID170696041
Molecular FormulaC15H14F3NO4
Molecular Weight329.27 g/mol
Exact Mass329.09
IUPAC Name4,4-dimethyl-3-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESCC1(C)COC(=O)N1C(=O)/C=C/c1ccccc1OC(F)(F)F
InChIInChI=1S/C15H14F3NO4/c1-14(2)9-22-13(21)19(14)12(20)8-7-10-5-3-4-6-11(10)23-15(16,17)18/h3-8H,9H2,1-2H3/b8-7+
InChIKeyUIHHSTHFIVUQKX-BQYQJAHWSA-N
XLogP3.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4,4-dimethyl-3-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one (CID 170696041) is 4,4-dimethyl-3-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4,4-dimethyl-3-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4,4-dimethyl-3-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one is CC1(C)COC(=O)N1C(=O)/C=C/c1ccccc1OC(F)(F)F.
What is the InChIKey of 4,4-dimethyl-3-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is UIHHSTHFIVUQKX-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H14F3NO4/c1-14(2)9-22-13(21)19(14)12(20)8-7-10-5-3-4-6-11(10)23-15(16,17)18/h3-8H,9H2,1-2H3/b8-7+.
What are the key properties of 4,4-dimethyl-3-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one?
4,4-dimethyl-3-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 329.27 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 170696041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).