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

C24H21F3O4S — CID 170020858

IUPAC3-[7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc2c(sc3cc(OC(=O)C(=C)C)ccc32)c1C(F)(F)F
InChIInChI=1S/C24H21F3O4S/c1-13(2)22(28)30-11-5-6-15-7-9-18-17-10-8-16(31-23(29)14(3)4)12-19(17)32-21(18)20(15)24(25,26)27/h7-10,12H,1,3,5-6,11H2,2,4H3
InChIKeyWXYBKRRQGABONB-UHFFFAOYSA-N
MW462.49 g/mol
LogP6.61
Rot. Bonds7

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

3-[7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate (PubChem CID 170020858) has the molecular formula C24H21F3O4S and a molecular weight of 462.49 g/mol. Its IUPAC name is 3-[7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
PubChem CID170020858
Molecular FormulaC24H21F3O4S
Molecular Weight462.49 g/mol
Exact Mass462.11
IUPAC Name3-[7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc2c(sc3cc(OC(=O)C(=C)C)ccc32)c1C(F)(F)F
InChIInChI=1S/C24H21F3O4S/c1-13(2)22(28)30-11-5-6-15-7-9-18-17-10-8-16(31-23(29)14(3)4)12-19(17)32-21(18)20(15)24(25,26)27/h7-10,12H,1,3,5-6,11H2,2,4H3
InChIKeyWXYBKRRQGABONB-UHFFFAOYSA-N
XLogP6.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.49
LogP ≤ 56.61
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-[7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl prop-2-enoate
CID 170020857
[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate
CID 170020861
3-[4-[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate
CID 170022700
3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170021471
3-[4,6-dimethoxy-7-(2-methylprop-2-enoyloxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170021269
3-(4-methoxy-7-prop-2-enoyloxydibenzothiophen-3-yl)propyl prop-2-enoate
CID 170020808
3-[4-[6-methoxy-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate
CID 170022438
[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-[6-fluoro-4-methyl-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]propyl 2-methylprop-2-enoate
CID 170033763
3-(2,3,4-trimethoxyphenyl)propyl 2-methylprop-2-enoate
CID 175430162
[7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate
CID 123815612

Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate (CID 170020858) is 3-[7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1ccc2c(sc3cc(OC(=O)C(=C)C)ccc32)c1C(F)(F)F.
What is the InChIKey of 3-[7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate?
The InChIKey is WXYBKRRQGABONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O4S/c1-13(2)22(28)30-11-5-6-15-7-9-18-17-10-8-16(31-23(29)14(3)4)12-19(17)32-21(18)20(15)24(25,26)27/h7-10,12H,1,3,5-6,11H2,2,4H3.
What are the key properties of 3-[7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate?
3-[7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate has a molecular weight of 462.49 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 170020858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).