[2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate

C14H10F6O4 — CID 88579230

IUPAC[2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H10F6O4/c1-7(2)12(22)23-6-11(21)24-10-4-8(13(15,16)17)3-9(5-10)14(18,19)20/h3-5H,1,6H2,2H3
InChIKeyOZSMOTDJZBZRSS-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.75
Rot. Bonds4

About [2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate

[2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 88579230) has the molecular formula C14H10F6O4 and a molecular weight of 356.22 g/mol. Its IUPAC name is [2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate
PubChem CID88579230
Molecular FormulaC14H10F6O4
Molecular Weight356.22 g/mol
Exact Mass356.05
IUPAC Name[2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H10F6O4/c1-7(2)12(22)23-6-11(21)24-10-4-8(13(15,16)17)3-9(5-10)14(18,19)20/h3-5H,1,6H2,2H3
InChIKeyOZSMOTDJZBZRSS-UHFFFAOYSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl] propanoate
CID 87351325
[2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate;yttrium
CID 59524626
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
[2-[4-[2,2-dimethoxy-2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]acetyl]phenoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 118198272
[3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate
CID 87431527
[3-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate
CID 152908096
[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 87168536
(2-anthracen-9-yloxy-2-oxoethyl) 2-methylprop-2-enoate
CID 177106308
[2-[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58663419
(2-methoxy-2-oxoethyl) 2-methylprop-2-enoate
CID 22289237
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
[4-[3-[4-[2-(2-oxopropanoyloxy)acetyl]oxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 169033995

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate (CID 88579230) is [2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate?
The InChIKey is OZSMOTDJZBZRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6O4/c1-7(2)12(22)23-6-11(21)24-10-4-8(13(15,16)17)3-9(5-10)14(18,19)20/h3-5H,1,6H2,2H3.
What are the key properties of [2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate?
[2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 356.22 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 88579230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).