8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl propanoate

C22H27F3O4S — CID 164597232

IUPAC8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl propanoate
SMILESCCC(=O)OCCCCCCCCOc1cccc2sc(=O)c(C(F)(F)F)c(C)c12
InChIInChI=1S/C22H27F3O4S/c1-3-18(26)29-14-9-7-5-4-6-8-13-28-16-11-10-12-17-19(16)15(2)20(21(27)30-17)22(23,24)25/h10-12H,3-9,13-14H2,1-2H3
InChIKeyCEXPIVHBEZCEJU-UHFFFAOYSA-N
MW444.52 g/mol
LogP6.26
Rot. Bonds11

About 8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl propanoate

8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl propanoate (PubChem CID 164597232) has the molecular formula C22H27F3O4S and a molecular weight of 444.52 g/mol. Its IUPAC name is 8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl propanoate.

Molecular Properties

Compound Name8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl propanoate
PubChem CID164597232
Molecular FormulaC22H27F3O4S
Molecular Weight444.52 g/mol
Exact Mass444.16
IUPAC Name8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl propanoate
SMILESCCC(=O)OCCCCCCCCOc1cccc2sc(=O)c(C(F)(F)F)c(C)c12
InChIInChI=1S/C22H27F3O4S/c1-3-18(26)29-14-9-7-5-4-6-8-13-28-16-11-10-12-17-19(16)15(2)20(21(27)30-17)22(23,24)25/h10-12H,3-9,13-14H2,1-2H3
InChIKeyCEXPIVHBEZCEJU-UHFFFAOYSA-N
XLogP6.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-Benzylsulfanyl-3,4-dimethylchromen-2-one
CID 11843153
ethyl 3-[(2-oxo-2H-chromen-4-yl)thio]-2-butenoate
CID 744370
4-methyl-8H-thiopyrano[2,3-f]chromen-2-one
CID 3009439
4-(2,4-Difluorophenyl)sulfanyl-6-fluoro-chromen-2-one
CID 3013126
6-Fluoro-4-(2-fluorophenyl)sulfanyl-chromen-2-one
CID 3013134
4-Methyl-7-(2-oxooxolan-3-yl)sulfanylchromen-2-one
CID 57379230
4-Methyl-7-[[3-(trifluoromethyl)phenyl]methylsulfanyl]chromen-2-one
CID 57379464
7-[(3-Methoxyphenyl)methylsulfanyl]-4-methylchromen-2-one
CID 57379466
4-Methyl-7-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]chromen-2-one
CID 57379470
4-Methyl-7-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]chromen-2-one
CID 172438737
4-[(4-fluorophenyl)sulfanyl]-2H-chromen-2-one
CID 24071044
4-((5,5-difluoro-5-(phenylsulfonyl)pentyl)oxy)-2H-chromen-2-one
CID 163297654

Frequently Asked Questions

What is the IUPAC name of 8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl propanoate?
The IUPAC name of 8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl propanoate (CID 164597232) is 8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl propanoate.
What is the SMILES notation for 8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl propanoate?
The canonical SMILES for 8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl propanoate is CCC(=O)OCCCCCCCCOc1cccc2sc(=O)c(C(F)(F)F)c(C)c12.
What is the InChIKey of 8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl propanoate?
The InChIKey is CEXPIVHBEZCEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3O4S/c1-3-18(26)29-14-9-7-5-4-6-8-13-28-16-11-10-12-17-19(16)15(2)20(21(27)30-17)22(23,24)25/h10-12H,3-9,13-14H2,1-2H3.
What are the key properties of 8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl propanoate?
8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl propanoate has a molecular weight of 444.52 g/mol, XLogP of 6.26, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl propanoate is sourced from PubChem (CID 164597232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).