methyl (E)-3-methoxy-2-[2-[4-[2-(trifluoromethyl)phenyl]butyl]phenyl]prop-2-enoate

C22H23F3O3 — CID 11794843

IUPACmethyl (E)-3-methoxy-2-[2-[4-[2-(trifluoromethyl)phenyl]butyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1CCCCc1ccccc1C(F)(F)F
InChIInChI=1S/C22H23F3O3/c1-27-15-19(21(26)28-2)18-13-7-5-10-16(18)9-3-4-11-17-12-6-8-14-20(17)22(23,24)25/h5-8,10,12-15H,3-4,9,11H2,1-2H3/b19-15+
InChIKeyXSHSEMRZZSOOTK-XDJHFCHBSA-N
MW392.42 g/mol
LogP5.43
Rot. Bonds8

About methyl (E)-3-methoxy-2-[2-[4-[2-(trifluoromethyl)phenyl]butyl]phenyl]prop-2-enoate

methyl (E)-3-methoxy-2-[2-[4-[2-(trifluoromethyl)phenyl]butyl]phenyl]prop-2-enoate (PubChem CID 11794843) has the molecular formula C22H23F3O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is methyl (E)-3-methoxy-2-[2-[4-[2-(trifluoromethyl)phenyl]butyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methoxy-2-[2-[4-[2-(trifluoromethyl)phenyl]butyl]phenyl]prop-2-enoate
PubChem CID11794843
Molecular FormulaC22H23F3O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Namemethyl (E)-3-methoxy-2-[2-[4-[2-(trifluoromethyl)phenyl]butyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1CCCCc1ccccc1C(F)(F)F
InChIInChI=1S/C22H23F3O3/c1-27-15-19(21(26)28-2)18-13-7-5-10-16(18)9-3-4-11-17-12-6-8-14-20(17)22(23,24)25/h5-8,10,12-15H,3-4,9,11H2,1-2H3/b19-15+
InChIKeyXSHSEMRZZSOOTK-XDJHFCHBSA-N
XLogP5.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.42
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[4-[2-(trifluoromethyl)phenyl]butyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-methoxy-2-[2-[4-[2-(trifluoromethyl)phenyl]butyl]phenyl]prop-2-enoate (CID 11794843) is methyl (E)-3-methoxy-2-[2-[4-[2-(trifluoromethyl)phenyl]butyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-methoxy-2-[2-[4-[2-(trifluoromethyl)phenyl]butyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-methoxy-2-[2-[4-[2-(trifluoromethyl)phenyl]butyl]phenyl]prop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1CCCCc1ccccc1C(F)(F)F.
What is the InChIKey of methyl (E)-3-methoxy-2-[2-[4-[2-(trifluoromethyl)phenyl]butyl]phenyl]prop-2-enoate?
The InChIKey is XSHSEMRZZSOOTK-XDJHFCHBSA-N. The full InChI is InChI=1S/C22H23F3O3/c1-27-15-19(21(26)28-2)18-13-7-5-10-16(18)9-3-4-11-17-12-6-8-14-20(17)22(23,24)25/h5-8,10,12-15H,3-4,9,11H2,1-2H3/b19-15+.
What are the key properties of methyl (E)-3-methoxy-2-[2-[4-[2-(trifluoromethyl)phenyl]butyl]phenyl]prop-2-enoate?
methyl (E)-3-methoxy-2-[2-[4-[2-(trifluoromethyl)phenyl]butyl]phenyl]prop-2-enoate has a molecular weight of 392.42 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methoxy-2-[2-[4-[2-(trifluoromethyl)phenyl]butyl]phenyl]prop-2-enoate is sourced from PubChem (CID 11794843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).