ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-5-(trifluoromethyl)phenyl]prop-2-enoate

C17H19F3O4 — CID 87393641

IUPACethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-5-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C(F)(F)F)ccc1[C@@H](C)OC[C@H]1CO1
InChIInChI=1S/C17H19F3O4/c1-3-22-16(21)7-4-12-8-13(17(18,19)20)5-6-15(12)11(2)23-9-14-10-24-14/h4-8,11,14H,3,9-10H2,1-2H3/b7-4+/t11-,14+/m1/s1
InChIKeyUZKJUGGLYJGVHC-ZHVYSYIMSA-N
MW344.33 g/mol
LogP3.76
Rot. Bonds7

About ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-5-(trifluoromethyl)phenyl]prop-2-enoate

ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-5-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 87393641) has the molecular formula C17H19F3O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-5-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-5-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID87393641
Molecular FormulaC17H19F3O4
Molecular Weight344.33 g/mol
Exact Mass344.12
IUPAC Nameethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-5-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C(F)(F)F)ccc1[C@@H](C)OC[C@H]1CO1
InChIInChI=1S/C17H19F3O4/c1-3-22-16(21)7-4-12-8-13(17(18,19)20)5-6-15(12)11(2)23-9-14-10-24-14/h4-8,11,14H,3,9-10H2,1-2H3/b7-4+/t11-,14+/m1/s1
InChIKeyUZKJUGGLYJGVHC-ZHVYSYIMSA-N
XLogP3.76
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-5-(trifluoromethyl)phenyl]prop-2-enoate with MolForge

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Related Compounds

ethyl (E)-3-[5-methoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
CID 88892449
ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate
CID 58572657
ethyl (E)-3-[4-ethoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
CID 89046318
ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-6-(trifluoromethyl)phenyl]prop-2-enoate
CID 58572394
ethyl (E)-3-[3-fluoro-2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate
CID 58572625
ethyl (E)-3-[2-methyl-6-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
CID 88572658
ethyl 3-[2-fluoro-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate
CID 123653115
3-[5-methyl-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoic acid
CID 173076360
ethyl 3-[4-fluoro-5-methyl-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]prop-2-enoate
CID 123854277
ethyl (E)-3-[2-[(R)-cyclopropyl-[[(2R)-oxiran-2-yl]methoxy]methyl]phenyl]prop-2-enoate
CID 58572452
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169481036

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-5-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-5-(trifluoromethyl)phenyl]prop-2-enoate (CID 87393641) is ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-5-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-5-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-5-(trifluoromethyl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(C(F)(F)F)ccc1[C@@H](C)OC[C@H]1CO1.
What is the InChIKey of ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-5-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is UZKJUGGLYJGVHC-ZHVYSYIMSA-N. The full InChI is InChI=1S/C17H19F3O4/c1-3-22-16(21)7-4-12-8-13(17(18,19)20)5-6-15(12)11(2)23-9-14-10-24-14/h4-8,11,14H,3,9-10H2,1-2H3/b7-4+/t11-,14+/m1/s1.
What are the key properties of ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-5-(trifluoromethyl)phenyl]prop-2-enoate?
ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-5-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 344.33 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-5-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 87393641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).