3-[4-[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate

C30H25F3O5S — CID 170022700

IUPAC3-[4-[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc(-c2ccc3c(c2)sc2c(OC(F)(F)F)c(OC(=O)C(=C)C)ccc23)cc1
InChIInChI=1S/C30H25F3O5S/c1-17(2)28(34)36-15-5-6-19-7-9-20(10-8-19)21-11-12-22-23-13-14-24(37-29(35)18(3)4)26(38-30(31,32)33)27(23)39-25(22)16-21/h7-14,16H,1,3,5-6,15H2,2,4H3
InChIKeyGPLSRIBUQUAOMM-UHFFFAOYSA-N
MW554.59 g/mol
LogP8.15
Rot. Bonds9

About 3-[4-[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate

3-[4-[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 170022700) has the molecular formula C30H25F3O5S and a molecular weight of 554.59 g/mol. Its IUPAC name is 3-[4-[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[4-[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate
PubChem CID170022700
Molecular FormulaC30H25F3O5S
Molecular Weight554.59 g/mol
Exact Mass554.14
IUPAC Name3-[4-[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc(-c2ccc3c(c2)sc2c(OC(F)(F)F)c(OC(=O)C(=C)C)ccc23)cc1
InChIInChI=1S/C30H25F3O5S/c1-17(2)28(34)36-15-5-6-19-7-9-20(10-8-19)21-11-12-22-23-13-14-24(37-29(35)18(3)4)26(38-30(31,32)33)27(23)39-25(22)16-21/h7-14,16H,1,3,5-6,15H2,2,4H3
InChIKeyGPLSRIBUQUAOMM-UHFFFAOYSA-N
XLogP8.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170021471
[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate
CID 170020861
[7-(2-methylprop-2-enoyloxy)-4,6-bis(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate
CID 170021571
3-[4-[6-methoxy-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate
CID 170022438
3-[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl]propyl prop-2-enoate
CID 170030848
3-[7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170020858
3-[4,6-dimethoxy-7-(2-methylprop-2-enoyloxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170021269
3-[4-[3-amino-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 163691832
4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylprop-2-enoate
CID 122660298
3-[4-[6-fluoro-4-methoxy-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]phenyl]propyl 2-methylprop-2-enoate
CID 170034716
3-[4-(4-ethenoxyphenyl)phenyl]propyl 2-methylprop-2-enoate
CID 142602377
[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;tris([4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate);3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 161263673

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[4-[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate (CID 170022700) is 3-[4-[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[4-[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[4-[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1ccc(-c2ccc3c(c2)sc2c(OC(F)(F)F)c(OC(=O)C(=C)C)ccc23)cc1.
What is the InChIKey of 3-[4-[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate?
The InChIKey is GPLSRIBUQUAOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3O5S/c1-17(2)28(34)36-15-5-6-19-7-9-20(10-8-19)21-11-12-22-23-13-14-24(37-29(35)18(3)4)26(38-30(31,32)33)27(23)39-25(22)16-21/h7-14,16H,1,3,5-6,15H2,2,4H3.
What are the key properties of 3-[4-[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate?
3-[4-[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 554.59 g/mol, XLogP of 8.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 170022700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).