methyl (E)-3-methoxy-2-[2-[(E)-3-[2-(trifluoromethyl)phenyl]sulfanylprop-1-enyl]phenyl]prop-2-enoate

C21H19F3O3S — CID 10573490

IUPACmethyl (E)-3-methoxy-2-[2-[(E)-3-[2-(trifluoromethyl)phenyl]sulfanylprop-1-enyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1/C=C/CSc1ccccc1C(F)(F)F
InChIInChI=1S/C21H19F3O3S/c1-26-14-17(20(25)27-2)16-10-4-3-8-15(16)9-7-13-28-19-12-6-5-11-18(19)21(22,23)24/h3-12,14H,13H2,1-2H3/b9-7+,17-14+
InChIKeyHSIIYIUCKZLWSJ-RRYROPAKSA-N
MW408.44 g/mol
LogP5.67
Rot. Bonds7

About methyl (E)-3-methoxy-2-[2-[(E)-3-[2-(trifluoromethyl)phenyl]sulfanylprop-1-enyl]phenyl]prop-2-enoate

methyl (E)-3-methoxy-2-[2-[(E)-3-[2-(trifluoromethyl)phenyl]sulfanylprop-1-enyl]phenyl]prop-2-enoate (PubChem CID 10573490) has the molecular formula C21H19F3O3S and a molecular weight of 408.44 g/mol. Its IUPAC name is methyl (E)-3-methoxy-2-[2-[(E)-3-[2-(trifluoromethyl)phenyl]sulfanylprop-1-enyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methoxy-2-[2-[(E)-3-[2-(trifluoromethyl)phenyl]sulfanylprop-1-enyl]phenyl]prop-2-enoate
PubChem CID10573490
Molecular FormulaC21H19F3O3S
Molecular Weight408.44 g/mol
Exact Mass408.10
IUPAC Namemethyl (E)-3-methoxy-2-[2-[(E)-3-[2-(trifluoromethyl)phenyl]sulfanylprop-1-enyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1/C=C/CSc1ccccc1C(F)(F)F
InChIInChI=1S/C21H19F3O3S/c1-26-14-17(20(25)27-2)16-10-4-3-8-15(16)9-7-13-28-19-12-6-5-11-18(19)21(22,23)24/h3-12,14H,13H2,1-2H3/b9-7+,17-14+
InChIKeyHSIIYIUCKZLWSJ-RRYROPAKSA-N
XLogP5.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.44
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methoxy-2-[2-[(E)-3-[2-(trifluoromethyl)phenyl]sulfanylprop-1-enyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-methoxy-2-[2-[(E)-3-[2-(trifluoromethyl)phenyl]sulfanylprop-1-enyl]phenyl]prop-2-enoate (CID 10573490) is methyl (E)-3-methoxy-2-[2-[(E)-3-[2-(trifluoromethyl)phenyl]sulfanylprop-1-enyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-methoxy-2-[2-[(E)-3-[2-(trifluoromethyl)phenyl]sulfanylprop-1-enyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-methoxy-2-[2-[(E)-3-[2-(trifluoromethyl)phenyl]sulfanylprop-1-enyl]phenyl]prop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1/C=C/CSc1ccccc1C(F)(F)F.
What is the InChIKey of methyl (E)-3-methoxy-2-[2-[(E)-3-[2-(trifluoromethyl)phenyl]sulfanylprop-1-enyl]phenyl]prop-2-enoate?
The InChIKey is HSIIYIUCKZLWSJ-RRYROPAKSA-N. The full InChI is InChI=1S/C21H19F3O3S/c1-26-14-17(20(25)27-2)16-10-4-3-8-15(16)9-7-13-28-19-12-6-5-11-18(19)21(22,23)24/h3-12,14H,13H2,1-2H3/b9-7+,17-14+.
What are the key properties of methyl (E)-3-methoxy-2-[2-[(E)-3-[2-(trifluoromethyl)phenyl]sulfanylprop-1-enyl]phenyl]prop-2-enoate?
methyl (E)-3-methoxy-2-[2-[(E)-3-[2-(trifluoromethyl)phenyl]sulfanylprop-1-enyl]phenyl]prop-2-enoate has a molecular weight of 408.44 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methoxy-2-[2-[(E)-3-[2-(trifluoromethyl)phenyl]sulfanylprop-1-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 10573490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).