[3-prop-2-enoyloxy-5-[2-(trifluoromethylsulfanylcarbamoylamino)ethyl]phenyl] prop-2-enoate

C16H15F3N2O5S — CID 146374237

IUPAC[3-prop-2-enoyloxy-5-[2-(trifluoromethylsulfanylcarbamoylamino)ethyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(CCNC(=O)NSC(F)(F)F)cc(OC(=O)C=C)c1
InChIInChI=1S/C16H15F3N2O5S/c1-3-13(22)25-11-7-10(8-12(9-11)26-14(23)4-2)5-6-20-15(24)21-27-16(17,18)19/h3-4,7-9H,1-2,5-6H2,(H2,20,21,24)
InChIKeyAVADYLNWBUPXDE-UHFFFAOYSA-N
MW404.37 g/mol
LogP2.88
Rot. Bonds8

About [3-prop-2-enoyloxy-5-[2-(trifluoromethylsulfanylcarbamoylamino)ethyl]phenyl] prop-2-enoate

[3-prop-2-enoyloxy-5-[2-(trifluoromethylsulfanylcarbamoylamino)ethyl]phenyl] prop-2-enoate (PubChem CID 146374237) has the molecular formula C16H15F3N2O5S and a molecular weight of 404.37 g/mol. Its IUPAC name is [3-prop-2-enoyloxy-5-[2-(trifluoromethylsulfanylcarbamoylamino)ethyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[3-prop-2-enoyloxy-5-[2-(trifluoromethylsulfanylcarbamoylamino)ethyl]phenyl] prop-2-enoate
PubChem CID146374237
Molecular FormulaC16H15F3N2O5S
Molecular Weight404.37 g/mol
Exact Mass404.07
IUPAC Name[3-prop-2-enoyloxy-5-[2-(trifluoromethylsulfanylcarbamoylamino)ethyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(CCNC(=O)NSC(F)(F)F)cc(OC(=O)C=C)c1
InChIInChI=1S/C16H15F3N2O5S/c1-3-13(22)25-11-7-10(8-12(9-11)26-14(23)4-2)5-6-20-15(24)21-27-16(17,18)19/h3-4,7-9H,1-2,5-6H2,(H2,20,21,24)
InChIKeyAVADYLNWBUPXDE-UHFFFAOYSA-N
XLogP2.88
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
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

[4-[2-[3,5-di(prop-2-enoyloxy)phenyl]ethyl]phenyl] prop-2-enoate
CID 126633239
[3-(2-methylprop-2-enoyloxy)-5-[2-oxo-2-(trifluoromethylsulfanylamino)ethyl]phenyl] 2-methylprop-2-enoate
CID 146374443
[3-prop-2-enoyloxy-5-[propyl(2,2,2-trifluoroethyl)carbamoyl]phenyl] prop-2-enoate
CID 146374444
[3-(2-methylprop-2-enoyloxy)-5-[3-oxo-4-(trifluoromethylsulfanylamino)butyl]phenyl] 2-methylprop-2-enoate
CID 146374445
[4-[2-[6-[2-(4-prop-2-enoyloxyphenyl)ethyl]naphthalen-2-yl]ethyl]phenyl] prop-2-enoate
CID 121370037
1-[2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]ethyl]-3-(trifluoromethylsulfonyl)urea
CID 146374465
[3-(1-hydroxyprop-2-enoxy)-5-[5-(methylcarbamoyloxy)pentyl]phenyl] prop-2-enoate
CID 146374359
(3,5-ditert-butylphenyl) prop-2-enoate
CID 46835728
[4-[2-(4-propylphenyl)ethyl]phenyl] prop-2-enoate
CID 70189649
[3-methyl-5-(2-methylpropyl)phenyl] prop-2-enoate
CID 121334762
[6-(3-ethyl-5-prop-2-enoyloxyphenyl)naphthalen-2-yl] prop-2-enoate
CID 67472291
N-[2-[3,5-bis[(4-methoxyphenyl)methoxy]phenyl]ethyl]-2,2,2-trifluoroacetamide
CID 53465746

Frequently Asked Questions

What is the IUPAC name of [3-prop-2-enoyloxy-5-[2-(trifluoromethylsulfanylcarbamoylamino)ethyl]phenyl] prop-2-enoate?
The IUPAC name of [3-prop-2-enoyloxy-5-[2-(trifluoromethylsulfanylcarbamoylamino)ethyl]phenyl] prop-2-enoate (CID 146374237) is [3-prop-2-enoyloxy-5-[2-(trifluoromethylsulfanylcarbamoylamino)ethyl]phenyl] prop-2-enoate.
What is the SMILES notation for [3-prop-2-enoyloxy-5-[2-(trifluoromethylsulfanylcarbamoylamino)ethyl]phenyl] prop-2-enoate?
The canonical SMILES for [3-prop-2-enoyloxy-5-[2-(trifluoromethylsulfanylcarbamoylamino)ethyl]phenyl] prop-2-enoate is C=CC(=O)Oc1cc(CCNC(=O)NSC(F)(F)F)cc(OC(=O)C=C)c1.
What is the InChIKey of [3-prop-2-enoyloxy-5-[2-(trifluoromethylsulfanylcarbamoylamino)ethyl]phenyl] prop-2-enoate?
The InChIKey is AVADYLNWBUPXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O5S/c1-3-13(22)25-11-7-10(8-12(9-11)26-14(23)4-2)5-6-20-15(24)21-27-16(17,18)19/h3-4,7-9H,1-2,5-6H2,(H2,20,21,24).
What are the key properties of [3-prop-2-enoyloxy-5-[2-(trifluoromethylsulfanylcarbamoylamino)ethyl]phenyl] prop-2-enoate?
[3-prop-2-enoyloxy-5-[2-(trifluoromethylsulfanylcarbamoylamino)ethyl]phenyl] prop-2-enoate has a molecular weight of 404.37 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-prop-2-enoyloxy-5-[2-(trifluoromethylsulfanylcarbamoylamino)ethyl]phenyl] prop-2-enoate is sourced from PubChem (CID 146374237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).