[3-(2-methylprop-2-enoyloxy)-5-[3-oxo-4-(trifluoromethylsulfanylamino)butyl]phenyl] 2-methylprop-2-enoate

C19H20F3NO5S — CID 146374445

IUPAC[3-(2-methylprop-2-enoyloxy)-5-[3-oxo-4-(trifluoromethylsulfanylamino)butyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(CCC(=O)CNSC(F)(F)F)cc(OC(=O)C(=C)C)c1
InChIInChI=1S/C19H20F3NO5S/c1-11(2)17(25)27-15-7-13(8-16(9-15)28-18(26)12(3)4)5-6-14(24)10-23-29-19(20,21)22/h7-9,23H,1,3,5-6,10H2,2,4H3
InChIKeySFEGZHTWBCPDIA-UHFFFAOYSA-N
MW431.43 g/mol
LogP3.91
Rot. Bonds10

About [3-(2-methylprop-2-enoyloxy)-5-[3-oxo-4-(trifluoromethylsulfanylamino)butyl]phenyl] 2-methylprop-2-enoate

[3-(2-methylprop-2-enoyloxy)-5-[3-oxo-4-(trifluoromethylsulfanylamino)butyl]phenyl] 2-methylprop-2-enoate (PubChem CID 146374445) has the molecular formula C19H20F3NO5S and a molecular weight of 431.43 g/mol. Its IUPAC name is [3-(2-methylprop-2-enoyloxy)-5-[3-oxo-4-(trifluoromethylsulfanylamino)butyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(2-methylprop-2-enoyloxy)-5-[3-oxo-4-(trifluoromethylsulfanylamino)butyl]phenyl] 2-methylprop-2-enoate
PubChem CID146374445
Molecular FormulaC19H20F3NO5S
Molecular Weight431.43 g/mol
Exact Mass431.10
IUPAC Name[3-(2-methylprop-2-enoyloxy)-5-[3-oxo-4-(trifluoromethylsulfanylamino)butyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(CCC(=O)CNSC(F)(F)F)cc(OC(=O)C(=C)C)c1
InChIInChI=1S/C19H20F3NO5S/c1-11(2)17(25)27-15-7-13(8-16(9-15)28-18(26)12(3)4)5-6-14(24)10-23-29-19(20,21)22/h7-9,23H,1,3,5-6,10H2,2,4H3
InChIKeySFEGZHTWBCPDIA-UHFFFAOYSA-N
XLogP3.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-oxo-2-(trifluoromethylsulfanylamino)ethyl]phenyl] 2-methylprop-2-enoate
CID 146374443
2-[3-(2-methylprop-2-enoyloxy)-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 135209308
[3-prop-2-enoyloxy-5-[2-(trifluoromethylsulfanylcarbamoylamino)ethyl]phenyl] prop-2-enoate
CID 146374237
[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
(3,5-diethyl-4-hydroxyphenyl) 2-methylprop-2-enoate
CID 155661971
[2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 88579230
[3-[2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethynyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2,2-dimethylpropanoate
CID 163418852
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
[4-(2,2,4,4-tetrafluoropentoxy)phenyl] 2-methylprop-2-enoate
CID 121402415
[4-[2-[6-[2-(4-prop-2-enoyloxyphenyl)ethyl]naphthalen-2-yl]ethyl]phenyl] 2-methylprop-2-enoate
CID 89309007
[4-(hydroxymethyl)phenyl] 2-methylprop-2-enoate
CID 18459584
[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

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylprop-2-enoyloxy)-5-[3-oxo-4-(trifluoromethylsulfanylamino)butyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(2-methylprop-2-enoyloxy)-5-[3-oxo-4-(trifluoromethylsulfanylamino)butyl]phenyl] 2-methylprop-2-enoate (CID 146374445) is [3-(2-methylprop-2-enoyloxy)-5-[3-oxo-4-(trifluoromethylsulfanylamino)butyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(2-methylprop-2-enoyloxy)-5-[3-oxo-4-(trifluoromethylsulfanylamino)butyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(2-methylprop-2-enoyloxy)-5-[3-oxo-4-(trifluoromethylsulfanylamino)butyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cc(CCC(=O)CNSC(F)(F)F)cc(OC(=O)C(=C)C)c1.
What is the InChIKey of [3-(2-methylprop-2-enoyloxy)-5-[3-oxo-4-(trifluoromethylsulfanylamino)butyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is SFEGZHTWBCPDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO5S/c1-11(2)17(25)27-15-7-13(8-16(9-15)28-18(26)12(3)4)5-6-14(24)10-23-29-19(20,21)22/h7-9,23H,1,3,5-6,10H2,2,4H3.
What are the key properties of [3-(2-methylprop-2-enoyloxy)-5-[3-oxo-4-(trifluoromethylsulfanylamino)butyl]phenyl] 2-methylprop-2-enoate?
[3-(2-methylprop-2-enoyloxy)-5-[3-oxo-4-(trifluoromethylsulfanylamino)butyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 431.43 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylprop-2-enoyloxy)-5-[3-oxo-4-(trifluoromethylsulfanylamino)butyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146374445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).