ethyl (Z)-3-acetyloxy-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate

C21H19F3O6 — CID 165135937

IUPACethyl (Z)-3-acetyloxy-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate
SMILESCCOC(=O)/C(=C(/C)OC(C)=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C21H19F3O6/c1-4-27-20(26)19(13(2)28-14(3)25)15-5-7-16(8-6-15)29-17-9-11-18(12-10-17)30-21(22,23)24/h5-12H,4H2,1-3H3/b19-13-
InChIKeyYQPZZHAAPSSYLV-UYRXBGFRSA-N
MW424.37 g/mol
LogP5.23
Rot. Bonds7

About ethyl (Z)-3-acetyloxy-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate

ethyl (Z)-3-acetyloxy-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate (PubChem CID 165135937) has the molecular formula C21H19F3O6 and a molecular weight of 424.37 g/mol. Its IUPAC name is ethyl (Z)-3-acetyloxy-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-acetyloxy-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate
PubChem CID165135937
Molecular FormulaC21H19F3O6
Molecular Weight424.37 g/mol
Exact Mass424.11
IUPAC Nameethyl (Z)-3-acetyloxy-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate
SMILESCCOC(=O)/C(=C(/C)OC(C)=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C21H19F3O6/c1-4-27-20(26)19(13(2)28-14(3)25)15-5-7-16(8-6-15)29-17-9-11-18(12-10-17)30-21(22,23)24/h5-12H,4H2,1-3H3/b19-13-
InChIKeyYQPZZHAAPSSYLV-UYRXBGFRSA-N
XLogP5.23
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.37
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (Z)-3-acetyloxy-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-acetyloxy-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate?
The IUPAC name of ethyl (Z)-3-acetyloxy-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate (CID 165135937) is ethyl (Z)-3-acetyloxy-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-acetyloxy-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate?
The canonical SMILES for ethyl (Z)-3-acetyloxy-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate is CCOC(=O)/C(=C(/C)OC(C)=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl (Z)-3-acetyloxy-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate?
The InChIKey is YQPZZHAAPSSYLV-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H19F3O6/c1-4-27-20(26)19(13(2)28-14(3)25)15-5-7-16(8-6-15)29-17-9-11-18(12-10-17)30-21(22,23)24/h5-12H,4H2,1-3H3/b19-13-.
What are the key properties of ethyl (Z)-3-acetyloxy-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate?
ethyl (Z)-3-acetyloxy-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate has a molecular weight of 424.37 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-acetyloxy-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate is sourced from PubChem (CID 165135937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).