[4-[2-[4-(ethenoxymethoxymethyl)-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate

C23H19F3O5 — CID 20753681

IUPAC[4-[2-[4-(ethenoxymethoxymethyl)-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate
SMILESC=COCOCc1ccc(C#Cc2ccc(COC(=O)C=C)cc2)cc1OC(F)(F)F
InChIInChI=1S/C23H19F3O5/c1-3-22(27)30-14-19-9-6-17(7-10-19)5-8-18-11-12-20(15-29-16-28-4-2)21(13-18)31-23(24,25)26/h3-4,6-7,9-13H,1-2,14-16H2
InChIKeyWBFYXDCLIHYQTN-UHFFFAOYSA-N
MW432.39 g/mol
LogP4.85
Rot. Bonds9

About [4-[2-[4-(ethenoxymethoxymethyl)-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate

[4-[2-[4-(ethenoxymethoxymethyl)-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate (PubChem CID 20753681) has the molecular formula C23H19F3O5 and a molecular weight of 432.39 g/mol. Its IUPAC name is [4-[2-[4-(ethenoxymethoxymethyl)-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-[2-[4-(ethenoxymethoxymethyl)-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate
PubChem CID20753681
Molecular FormulaC23H19F3O5
Molecular Weight432.39 g/mol
Exact Mass432.12
IUPAC Name[4-[2-[4-(ethenoxymethoxymethyl)-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate
SMILESC=COCOCc1ccc(C#Cc2ccc(COC(=O)C=C)cc2)cc1OC(F)(F)F
InChIInChI=1S/C23H19F3O5/c1-3-22(27)30-14-19-9-6-17(7-10-19)5-8-18-11-12-20(15-29-16-28-4-2)21(13-18)31-23(24,25)26/h3-4,6-7,9-13H,1-2,14-16H2
InChIKeyWBFYXDCLIHYQTN-UHFFFAOYSA-N
XLogP4.85
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(ethenoxymethoxymethyl)-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate?
The IUPAC name of [4-[2-[4-(ethenoxymethoxymethyl)-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate (CID 20753681) is [4-[2-[4-(ethenoxymethoxymethyl)-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate.
What is the SMILES notation for [4-[2-[4-(ethenoxymethoxymethyl)-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate?
The canonical SMILES for [4-[2-[4-(ethenoxymethoxymethyl)-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate is C=COCOCc1ccc(C#Cc2ccc(COC(=O)C=C)cc2)cc1OC(F)(F)F.
What is the InChIKey of [4-[2-[4-(ethenoxymethoxymethyl)-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate?
The InChIKey is WBFYXDCLIHYQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O5/c1-3-22(27)30-14-19-9-6-17(7-10-19)5-8-18-11-12-20(15-29-16-28-4-2)21(13-18)31-23(24,25)26/h3-4,6-7,9-13H,1-2,14-16H2.
What are the key properties of [4-[2-[4-(ethenoxymethoxymethyl)-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate?
[4-[2-[4-(ethenoxymethoxymethyl)-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate has a molecular weight of 432.39 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(ethenoxymethoxymethyl)-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate is sourced from PubChem (CID 20753681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).