3-[7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl prop-2-enoate

C22H17F3O4S — CID 170020857

IUPAC3-[7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1ccc2c(sc3cc(OC(=O)C=C)ccc32)c1C(F)(F)F
InChIInChI=1S/C22H17F3O4S/c1-3-18(26)28-11-5-6-13-7-9-16-15-10-8-14(29-19(27)4-2)12-17(15)30-21(16)20(13)22(23,24)25/h3-4,7-10,12H,1-2,5-6,11H2
InChIKeyBXKPVCXLJXNZIL-UHFFFAOYSA-N
MW434.44 g/mol
LogP5.83
Rot. Bonds7

About 3-[7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl prop-2-enoate

3-[7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl prop-2-enoate (PubChem CID 170020857) has the molecular formula C22H17F3O4S and a molecular weight of 434.44 g/mol. Its IUPAC name is 3-[7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl prop-2-enoate
PubChem CID170020857
Molecular FormulaC22H17F3O4S
Molecular Weight434.44 g/mol
Exact Mass434.08
IUPAC Name3-[7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1ccc2c(sc3cc(OC(=O)C=C)ccc32)c1C(F)(F)F
InChIInChI=1S/C22H17F3O4S/c1-3-18(26)28-11-5-6-13-7-9-16-15-10-8-14(29-19(27)4-2)12-17(15)30-21(16)20(13)22(23,24)25/h3-4,7-10,12H,1-2,5-6,11H2
InChIKeyBXKPVCXLJXNZIL-UHFFFAOYSA-N
XLogP5.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-prop-2-enoyloxydibenzothiophen-3-yl)propyl prop-2-enoate
CID 170020808
3-[7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170020858
3-[4-fluoro-7-prop-2-enoyloxy-6-(trifluoromethyl)dibenzofuran-3-yl]propyl prop-2-enoate
CID 170034174
3-[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl]propyl prop-2-enoate
CID 170030848
6-[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]hexyl prop-2-enoate
CID 58776316
3-[7-prop-2-enoyloxy-4,6-bis(trifluoromethoxy)dibenzofuran-3-yl]propyl prop-2-enoate
CID 170034369
8-[4-[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]-2,3-bis(trifluoromethyl)phenyl]phenoxy]octyl prop-2-enoate
CID 89021164
[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl] prop-2-enoate
CID 170021900
[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 58776450
2-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]ethyl prop-2-enoate
CID 122660279
3-[4-[6-fluoro-7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzofuran-3-yl]phenyl]propyl prop-2-enoate
CID 170034770
4-pyren-1-ylbutyl prop-2-enoate
CID 71405631

Frequently Asked Questions

What is the IUPAC name of 3-[7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl prop-2-enoate?
The IUPAC name of 3-[7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl prop-2-enoate (CID 170020857) is 3-[7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl prop-2-enoate.
What is the SMILES notation for 3-[7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl prop-2-enoate?
The canonical SMILES for 3-[7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl prop-2-enoate is C=CC(=O)OCCCc1ccc2c(sc3cc(OC(=O)C=C)ccc32)c1C(F)(F)F.
What is the InChIKey of 3-[7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl prop-2-enoate?
The InChIKey is BXKPVCXLJXNZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O4S/c1-3-18(26)28-11-5-6-13-7-9-16-15-10-8-14(29-19(27)4-2)12-17(15)30-21(16)20(13)22(23,24)25/h3-4,7-10,12H,1-2,5-6,11H2.
What are the key properties of 3-[7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl prop-2-enoate?
3-[7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl prop-2-enoate has a molecular weight of 434.44 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl prop-2-enoate is sourced from PubChem (CID 170020857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).