[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C22H21F3O5 — CID 155559882

IUPAC[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOc1cc(OC)c(OC)cc1/C=C/COC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3O5/c1-27-18-14-20(29-3)19(28-2)13-16(18)7-5-11-30-21(26)10-9-15-6-4-8-17(12-15)22(23,24)25/h4-10,12-14H,11H2,1-3H3/b7-5+,10-9+
InChIKeyWGQMXIIVQMVBDH-GLVZAGOZSA-N
MW422.40 g/mol
LogP5.00
Rot. Bonds8

About [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 155559882) has the molecular formula C22H21F3O5 and a molecular weight of 422.40 g/mol. Its IUPAC name is [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID155559882
Molecular FormulaC22H21F3O5
Molecular Weight422.40 g/mol
Exact Mass422.13
IUPAC Name[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOc1cc(OC)c(OC)cc1/C=C/COC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3O5/c1-27-18-14-20(29-3)19(28-2)13-16(18)7-5-11-30-21(26)10-9-15-6-4-8-17(12-15)22(23,24)25/h4-10,12-14H,11H2,1-3H3/b7-5+,10-9+
InChIKeyWGQMXIIVQMVBDH-GLVZAGOZSA-N
XLogP5.00
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.40
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 155559882) is [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is COc1cc(OC)c(OC)cc1/C=C/COC(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is WGQMXIIVQMVBDH-GLVZAGOZSA-N. The full InChI is InChI=1S/C22H21F3O5/c1-27-18-14-20(29-3)19(28-2)13-16(18)7-5-11-30-21(26)10-9-15-6-4-8-17(12-15)22(23,24)25/h4-10,12-14H,11H2,1-3H3/b7-5+,10-9+.
What are the key properties of [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 422.40 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 155559882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).