6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylprop-2-enoate

C21H23F3O4S — CID 164597311

IUPAC6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc2sc(=O)c(C(F)(F)F)c(C)c2c1
InChIInChI=1S/C21H23F3O4S/c1-13(2)19(25)28-11-7-5-4-6-10-27-15-8-9-17-16(12-15)14(3)18(20(26)29-17)21(22,23)24/h8-9,12H,1,4-7,10-11H2,2-3H3
InChIKeyJJKCCPLZNFRTKQ-UHFFFAOYSA-N
MW428.47 g/mol
LogP5.65
Rot. Bonds9

About 6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylprop-2-enoate

6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylprop-2-enoate (PubChem CID 164597311) has the molecular formula C21H23F3O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is 6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylprop-2-enoate
PubChem CID164597311
Molecular FormulaC21H23F3O4S
Molecular Weight428.47 g/mol
Exact Mass428.13
IUPAC Name6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc2sc(=O)c(C(F)(F)F)c(C)c2c1
InChIInChI=1S/C21H23F3O4S/c1-13(2)19(25)28-11-7-5-4-6-10-27-15-8-9-17-16(12-15)14(3)18(20(26)29-17)21(22,23)24/h8-9,12H,1,4-7,10-11H2,2-3H3
InChIKeyJJKCCPLZNFRTKQ-UHFFFAOYSA-N
XLogP5.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.47
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(4-(3-(3-(Trifluoromethyl)phenoxy)propoxy)phenylthio)hexanoic acid
CID 45268597
Benzoic acid 3-methyl-4-(1,3,3,3-tetrafluoro-2-methoxycarbonyl-propenylsulfanyl)-phenyl ester
CID 5292343
3-(4-Allyloxy-2-tert-butyl-phenyl)sulfanyl-4-hydroxy-6-phenyl-pyran-2-one
CID 54678192
4-{[1,1,1,3,3,3-Hexafluoro-2-(methoxycarbonyl)propan-2-yl]sulfanyl}-3-methylphenyl benzoate
CID 1972348
3-Methyl-4-(methylthio)phenol, trifluoroacetate ester
CID 91721379
ethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylpropanoate
CID 11191529
ethyl 6-(methylthio)-2-(trifluoromethyl)-2H-1-benzopyran-3-carboxylate
CID 12018479
Ethyl 2-[4-(2-trifluoromethylphenylthio)phenoxy]propionate
CID 20382452
2-Methoxyethyl 2-[4-[2-(trifluoromethyl)phenyl]sulfinylphenoxy]propanoate
CID 20382472
Ethyl 2-[4-(2-trifluoromethylphenylsulfinyl)phenoxy]propionate
CID 20536114
Ethyl 3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate
CID 20536125
Methyl 7-[(4-fluorobenzyl)oxy]-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylate
CID 22989942

Frequently Asked Questions

What is the IUPAC name of 6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylprop-2-enoate (CID 164597311) is 6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOc1ccc2sc(=O)c(C(F)(F)F)c(C)c2c1.
What is the InChIKey of 6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylprop-2-enoate?
The InChIKey is JJKCCPLZNFRTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O4S/c1-13(2)19(25)28-11-7-5-4-6-10-27-15-8-9-17-16(12-15)14(3)18(20(26)29-17)21(22,23)24/h8-9,12H,1,4-7,10-11H2,2-3H3.
What are the key properties of 6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylprop-2-enoate?
6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylprop-2-enoate has a molecular weight of 428.47 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylprop-2-enoate is sourced from PubChem (CID 164597311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).