2-[4-(4-prop-2-enoyloxyphenyl)-3-(trifluoromethyl)phenoxy]ethenyl 2-methylprop-2-enoate

C22H17F3O5 — CID 123994431

IUPAC2-[4-(4-prop-2-enoyloxyphenyl)-3-(trifluoromethyl)phenoxy]ethenyl 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(OC=COC(=O)C(=C)C)cc2C(F)(F)F)cc1
InChIInChI=1S/C22H17F3O5/c1-4-20(26)30-16-7-5-15(6-8-16)18-10-9-17(13-19(18)22(23,24)25)28-11-12-29-21(27)14(2)3/h4-13H,1-2H2,3H3
InChIKeyNRUFHLJTITUTLC-UHFFFAOYSA-N
MW418.37 g/mol
LogP5.43
Rot. Bonds7

About 2-[4-(4-prop-2-enoyloxyphenyl)-3-(trifluoromethyl)phenoxy]ethenyl 2-methylprop-2-enoate

2-[4-(4-prop-2-enoyloxyphenyl)-3-(trifluoromethyl)phenoxy]ethenyl 2-methylprop-2-enoate (PubChem CID 123994431) has the molecular formula C22H17F3O5 and a molecular weight of 418.37 g/mol. Its IUPAC name is 2-[4-(4-prop-2-enoyloxyphenyl)-3-(trifluoromethyl)phenoxy]ethenyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-(4-prop-2-enoyloxyphenyl)-3-(trifluoromethyl)phenoxy]ethenyl 2-methylprop-2-enoate
PubChem CID123994431
Molecular FormulaC22H17F3O5
Molecular Weight418.37 g/mol
Exact Mass418.10
IUPAC Name2-[4-(4-prop-2-enoyloxyphenyl)-3-(trifluoromethyl)phenoxy]ethenyl 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(OC=COC(=O)C(=C)C)cc2C(F)(F)F)cc1
InChIInChI=1S/C22H17F3O5/c1-4-20(26)30-16-7-5-15(6-8-16)18-10-9-17(13-19(18)22(23,24)25)28-11-12-29-21(27)14(2)3/h4-13H,1-2H2,3H3
InChIKeyNRUFHLJTITUTLC-UHFFFAOYSA-N
XLogP5.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.37
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(4-prop-2-enoyloxyphenyl)naphthalen-2-yl]oxyethenyl 2-methylprop-2-enoate
CID 123781400
2-[4-(2-methylprop-2-enoyloxy)-3-(trifluoromethyl)phenoxy]ethenyl 2-methylprop-2-enoate
CID 123803428
2-[4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123969143
2-[4-[2-methyl-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123402652
2-[2-fluoro-4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123353199
2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123993816
[(Z)-2-(2,3-difluoro-4-prop-2-enoyloxyphenoxy)ethenyl] 2-methylprop-2-enoate;[(Z)-2-(2,3-difluoro-4-prop-2-enoyloxyphenoxy)ethenyl] prop-2-enoate;[(Z)-2-(2-fluoro-4-prop-2-enoyloxyphenoxy)ethenyl] 2-methylprop-2-enoate;[(Z)-2-(3-fluoro-4-prop-2-enoyloxyphenoxy)ethenyl] 2-methylprop-2-enoate;[(Z)-2-(2-fluoro-4-prop-2-enoyloxyphenoxy)ethenyl] prop-2-enoate;[(Z)-2-(3-fluoro-4-prop-2-enoyloxyphenoxy)ethenyl] prop-2-enoate;[(Z)-2-(2-methyl-4-prop-2-enoyloxyphenoxy)ethenyl] 2-methylprop-2-enoate;[(Z)-2-(2-methyl-4-prop-2-enoyloxyphenoxy)ethenyl] prop-2-enoate;[(Z)-2-(4-prop-2-enoyloxyphenoxy)ethenyl] 2-methylprop-2-enoate;[(Z)-2-(4-prop-2-enoyloxyphenoxy)ethenyl] prop-2-enoate;[(Z)-2-[4-prop-2-enoyloxy-3-(trifluoromethyl)phenoxy]ethenyl] 2-methylprop-2-enoate;[(Z)-2-[4-prop-2-enoyloxy-3-(trifluoromethyl)phenoxy]ethenyl] prop-2-enoate
CID 161217292
[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 122660267
[4-[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 147470296
[4-[2-[5-(2-methylprop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)-2-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118606005
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422
[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118680413

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-prop-2-enoyloxyphenyl)-3-(trifluoromethyl)phenoxy]ethenyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-(4-prop-2-enoyloxyphenyl)-3-(trifluoromethyl)phenoxy]ethenyl 2-methylprop-2-enoate (CID 123994431) is 2-[4-(4-prop-2-enoyloxyphenyl)-3-(trifluoromethyl)phenoxy]ethenyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-(4-prop-2-enoyloxyphenyl)-3-(trifluoromethyl)phenoxy]ethenyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-(4-prop-2-enoyloxyphenyl)-3-(trifluoromethyl)phenoxy]ethenyl 2-methylprop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(OC=COC(=O)C(=C)C)cc2C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(4-prop-2-enoyloxyphenyl)-3-(trifluoromethyl)phenoxy]ethenyl 2-methylprop-2-enoate?
The InChIKey is NRUFHLJTITUTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O5/c1-4-20(26)30-16-7-5-15(6-8-16)18-10-9-17(13-19(18)22(23,24)25)28-11-12-29-21(27)14(2)3/h4-13H,1-2H2,3H3.
What are the key properties of 2-[4-(4-prop-2-enoyloxyphenyl)-3-(trifluoromethyl)phenoxy]ethenyl 2-methylprop-2-enoate?
2-[4-(4-prop-2-enoyloxyphenyl)-3-(trifluoromethyl)phenoxy]ethenyl 2-methylprop-2-enoate has a molecular weight of 418.37 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-prop-2-enoyloxyphenyl)-3-(trifluoromethyl)phenoxy]ethenyl 2-methylprop-2-enoate is sourced from PubChem (CID 123994431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).