[3-(2-methylprop-2-enoyloxy)-5-[2-oxo-2-(trifluoromethylsulfanylamino)ethyl]phenyl] 2-methylprop-2-enoate

C17H16F3NO5S — CID 146374443

IUPAC[3-(2-methylprop-2-enoyloxy)-5-[2-oxo-2-(trifluoromethylsulfanylamino)ethyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(CC(=O)NSC(F)(F)F)cc(OC(=O)C(=C)C)c1
InChIInChI=1S/C17H16F3NO5S/c1-9(2)15(23)25-12-5-11(7-14(22)21-27-17(18,19)20)6-13(8-12)26-16(24)10(3)4/h5-6,8H,1,3,7H2,2,4H3,(H,21,22)
InChIKeyIVVIPBHUCRNHEC-UHFFFAOYSA-N
MW403.38 g/mol
LogP3.48
Rot. Bonds7

About [3-(2-methylprop-2-enoyloxy)-5-[2-oxo-2-(trifluoromethylsulfanylamino)ethyl]phenyl] 2-methylprop-2-enoate

[3-(2-methylprop-2-enoyloxy)-5-[2-oxo-2-(trifluoromethylsulfanylamino)ethyl]phenyl] 2-methylprop-2-enoate (PubChem CID 146374443) has the molecular formula C17H16F3NO5S and a molecular weight of 403.38 g/mol. Its IUPAC name is [3-(2-methylprop-2-enoyloxy)-5-[2-oxo-2-(trifluoromethylsulfanylamino)ethyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(2-methylprop-2-enoyloxy)-5-[2-oxo-2-(trifluoromethylsulfanylamino)ethyl]phenyl] 2-methylprop-2-enoate
PubChem CID146374443
Molecular FormulaC17H16F3NO5S
Molecular Weight403.38 g/mol
Exact Mass403.07
IUPAC Name[3-(2-methylprop-2-enoyloxy)-5-[2-oxo-2-(trifluoromethylsulfanylamino)ethyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(CC(=O)NSC(F)(F)F)cc(OC(=O)C(=C)C)c1
InChIInChI=1S/C17H16F3NO5S/c1-9(2)15(23)25-12-5-11(7-14(22)21-27-17(18,19)20)6-13(8-12)26-16(24)10(3)4/h5-6,8H,1,3,7H2,2,4H3,(H,21,22)
InChIKeyIVVIPBHUCRNHEC-UHFFFAOYSA-N
XLogP3.48
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-methylprop-2-enoyloxy)-5-[3-oxo-4-(trifluoromethylsulfanylamino)butyl]phenyl] 2-methylprop-2-enoate
CID 146374445
(3,5-diethyl-4-hydroxyphenyl) 2-methylprop-2-enoate
CID 155661971
[3-prop-2-enoyloxy-5-[2-(trifluoromethylsulfanylcarbamoylamino)ethyl]phenyl] prop-2-enoate
CID 146374237
[3-[2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethynyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2,2-dimethylpropanoate
CID 163418852
2-[3-(2-methylprop-2-enoyloxy)-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 135209308
[4-[4-[4-[3-(3,3-dimethyl-2-oxobutyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 130280939
[2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 88579230
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
[4-(hydroxymethyl)phenyl] 2-methylprop-2-enoate
CID 18459584
[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
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;methane
CID 158983898
2,6-dimethyl-4-(2-methylprop-2-enoyloxy)benzenediazonium;2,2,2-trifluoroacetate
CID 135081810

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylprop-2-enoyloxy)-5-[2-oxo-2-(trifluoromethylsulfanylamino)ethyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(2-methylprop-2-enoyloxy)-5-[2-oxo-2-(trifluoromethylsulfanylamino)ethyl]phenyl] 2-methylprop-2-enoate (CID 146374443) is [3-(2-methylprop-2-enoyloxy)-5-[2-oxo-2-(trifluoromethylsulfanylamino)ethyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(2-methylprop-2-enoyloxy)-5-[2-oxo-2-(trifluoromethylsulfanylamino)ethyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(2-methylprop-2-enoyloxy)-5-[2-oxo-2-(trifluoromethylsulfanylamino)ethyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cc(CC(=O)NSC(F)(F)F)cc(OC(=O)C(=C)C)c1.
What is the InChIKey of [3-(2-methylprop-2-enoyloxy)-5-[2-oxo-2-(trifluoromethylsulfanylamino)ethyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is IVVIPBHUCRNHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO5S/c1-9(2)15(23)25-12-5-11(7-14(22)21-27-17(18,19)20)6-13(8-12)26-16(24)10(3)4/h5-6,8H,1,3,7H2,2,4H3,(H,21,22).
What are the key properties of [3-(2-methylprop-2-enoyloxy)-5-[2-oxo-2-(trifluoromethylsulfanylamino)ethyl]phenyl] 2-methylprop-2-enoate?
[3-(2-methylprop-2-enoyloxy)-5-[2-oxo-2-(trifluoromethylsulfanylamino)ethyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 403.38 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylprop-2-enoyloxy)-5-[2-oxo-2-(trifluoromethylsulfanylamino)ethyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146374443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).