2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl prop-2-enoate

C18H17F3O6S — CID 164597305

IUPAC2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOCCOc1cccc2c(C)c(OC(F)(F)F)c(=O)sc12
InChIInChI=1S/C18H17F3O6S/c1-3-14(22)26-10-8-24-7-9-25-13-6-4-5-12-11(2)15(27-18(19,20)21)17(23)28-16(12)13/h3-6H,1,7-10H2,2H3
InChIKeyJJFOUBABZDLNGC-UHFFFAOYSA-N
MW418.39 g/mol
LogP3.59
Rot. Bonds9

About 2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl prop-2-enoate

2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl prop-2-enoate (PubChem CID 164597305) has the molecular formula C18H17F3O6S and a molecular weight of 418.39 g/mol. Its IUPAC name is 2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl prop-2-enoate
PubChem CID164597305
Molecular FormulaC18H17F3O6S
Molecular Weight418.39 g/mol
Exact Mass418.07
IUPAC Name2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOCCOc1cccc2c(C)c(OC(F)(F)F)c(=O)sc12
InChIInChI=1S/C18H17F3O6S/c1-3-14(22)26-10-8-24-7-9-25-13-6-4-5-12-11(2)15(27-18(19,20)21)17(23)28-16(12)13/h3-6H,1,7-10H2,2H3
InChIKeyJJFOUBABZDLNGC-UHFFFAOYSA-N
XLogP3.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-[4-(2-trifluoromethylphenylthio)phenoxy]propionate
CID 20382452
[2-Methyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium
CID 59267081
[2-Methyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium
CID 59267087
[4-[2-(3,3,4,4,5,5,5-Heptafluoropentoxy)-2-oxoethoxy]-2-methylphenyl]-diphenylsulfanium
CID 59267097
[4-[2-(2,2,3,3,4,4,4-Heptafluorobutoxy)-2-oxoethoxy]-2-methylphenyl]-diphenylsulfanium
CID 59267098
2-[3-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68576113
2-[3-Methyl-4-[3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68576117
Ethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 118133237
Ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)cyclohex-3-en-1-yl]methoxy]phenyl]sulfanylphenoxy]acetate
CID 163844793
2,2,3,3,3-Pentafluoropropyl 2-[3-methyl-4-[methyl(diphenyl)-lambda4-sulfanyl]phenoxy]acetate
CID 164037172
8-[4-Methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl propanoate
CID 164597232
2-[2-[4-Methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl propanoate
CID 164597235

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl prop-2-enoate (CID 164597305) is 2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl prop-2-enoate is C=CC(=O)OCCOCCOc1cccc2c(C)c(OC(F)(F)F)c(=O)sc12.
What is the InChIKey of 2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl prop-2-enoate?
The InChIKey is JJFOUBABZDLNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O6S/c1-3-14(22)26-10-8-24-7-9-25-13-6-4-5-12-11(2)15(27-18(19,20)21)17(23)28-16(12)13/h3-6H,1,7-10H2,2H3.
What are the key properties of 2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl prop-2-enoate?
2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl prop-2-enoate has a molecular weight of 418.39 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-methyl-2-oxo-3-(trifluoromethoxy)thiochromen-8-yl]oxyethoxy]ethyl prop-2-enoate is sourced from PubChem (CID 164597305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).