[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate

C21H15F3O5S — CID 170020861

IUPAC[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(c1)sc1c(OC(F)(F)F)c(OC(=O)C(=C)C)ccc12
InChIInChI=1S/C21H15F3O5S/c1-10(2)19(25)27-12-5-6-13-14-7-8-15(28-20(26)11(3)4)17(29-21(22,23)24)18(14)30-16(13)9-12/h5-9H,1,3H2,2,4H3
InChIKeyVHIXBDXBVOOSEM-UHFFFAOYSA-N
MW436.41 g/mol
LogP5.92
Rot. Bonds5

About [7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate

[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate (PubChem CID 170020861) has the molecular formula C21H15F3O5S and a molecular weight of 436.41 g/mol. Its IUPAC name is [7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate
PubChem CID170020861
Molecular FormulaC21H15F3O5S
Molecular Weight436.41 g/mol
Exact Mass436.06
IUPAC Name[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(c1)sc1c(OC(F)(F)F)c(OC(=O)C(=C)C)ccc12
InChIInChI=1S/C21H15F3O5S/c1-10(2)19(25)27-12-5-6-13-14-7-8-15(28-20(26)11(3)4)17(29-21(22,23)24)18(14)30-16(13)9-12/h5-9H,1,3H2,2,4H3
InChIKeyVHIXBDXBVOOSEM-UHFFFAOYSA-N
XLogP5.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.41
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[7-(2-methylprop-2-enoyloxy)-4,6-bis(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate
CID 170021571
3-[4-[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate
CID 170022700
3-[7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170020858
3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170021471
[4-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)dibenzothiophen-3-yl]phenyl] 2-methylprop-2-enoate
CID 170022636
[6-fluoro-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl] 2-methylprop-2-enoate
CID 170024758
[3-acetyl-4-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 169258569
(4,6-dimethoxy-7-propanoyloxydibenzothiophen-3-yl) 2-methylprop-2-enoate
CID 170024961
(3-formyl-4-methoxyphenyl) 2-methylprop-2-enoate
CID 22153350
[4-[2-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl] 2-methylprop-2-enoate
CID 134370010
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
[3-bromo-4-[4-[2-bromo-4-(2-methylprop-2-enoyloxy)phenoxy]butoxy]phenyl] 2-methylprop-2-enoate
CID 20548978

Frequently Asked Questions

What is the IUPAC name of [7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate (CID 170020861) is [7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc2c(c1)sc1c(OC(F)(F)F)c(OC(=O)C(=C)C)ccc12.
What is the InChIKey of [7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate?
The InChIKey is VHIXBDXBVOOSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3O5S/c1-10(2)19(25)27-12-5-6-13-14-7-8-15(28-20(26)11(3)4)17(29-21(22,23)24)18(14)30-16(13)9-12/h5-9H,1,3H2,2,4H3.
What are the key properties of [7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate?
[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate has a molecular weight of 436.41 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 170020861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).