ethyl 4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate

C19H17F3O3 — CID 23141481

IUPACethyl 4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
SMILESCCOC(=O)c1ccc(OC)c(/C=C/c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H17F3O3/c1-3-25-18(23)15-8-11-17(24-2)14(12-15)7-4-13-5-9-16(10-6-13)19(20,21)22/h4-12H,3H2,1-2H3/b7-4+
InChIKeyZLEWCZAPUYBSQS-QPJJXVBHSA-N
MW350.34 g/mol
LogP5.06
Rot. Bonds5

About ethyl 4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate

ethyl 4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate (PubChem CID 23141481) has the molecular formula C19H17F3O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is ethyl 4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
PubChem CID23141481
Molecular FormulaC19H17F3O3
Molecular Weight350.34 g/mol
Exact Mass350.11
IUPAC Nameethyl 4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
SMILESCCOC(=O)c1ccc(OC)c(/C=C/c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H17F3O3/c1-3-25-18(23)15-8-11-17(24-2)14(12-15)7-4-13-5-9-16(10-6-13)19(20,21)22/h4-12H,3H2,1-2H3/b7-4+
InChIKeyZLEWCZAPUYBSQS-QPJJXVBHSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.34
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzamide
CID 23141524
3-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-methoxybenzamide
CID 59265123
3-[2-(4-fluorophenyl)ethenyl]-4-methoxybenzamide
CID 67002282
4-ethoxy-3-[(E)-2-(4-fluorophenyl)ethenyl]benzoic acid
CID 69075311
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
CID 119013664
ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 171990149
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 169464681
4-methoxy-N-(pyridin-4-ylmethyl)-3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzamide
CID 23141454
ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 46217691

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
The IUPAC name of ethyl 4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate (CID 23141481) is ethyl 4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate.
What is the SMILES notation for ethyl 4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
The canonical SMILES for ethyl 4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate is CCOC(=O)c1ccc(OC)c(/C=C/c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of ethyl 4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
The InChIKey is ZLEWCZAPUYBSQS-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H17F3O3/c1-3-25-18(23)15-8-11-17(24-2)14(12-15)7-4-13-5-9-16(10-6-13)19(20,21)22/h4-12H,3H2,1-2H3/b7-4+.
What are the key properties of ethyl 4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
ethyl 4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate has a molecular weight of 350.34 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate is sourced from PubChem (CID 23141481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).