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

C28H39F3O4S — CID 164597435

IUPAC8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl 2,2,3,4-tetramethylpentanoate
SMILESCc1c(C(F)(F)F)c(=O)sc2cccc(OCCCCCCCCOC(=O)C(C)(C)C(C)C(C)C)c12
InChIInChI=1S/C28H39F3O4S/c1-18(2)20(4)27(5,6)26(33)35-17-12-10-8-7-9-11-16-34-21-14-13-15-22-23(21)19(3)24(25(32)36-22)28(29,30)31/h13-15,18,20H,7-12,16-17H2,1-6H3
InChIKeyAGYWECCNHMLBOP-UHFFFAOYSA-N
MW528.68 g/mol
LogP8.17
Rot. Bonds13

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

8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl 2,2,3,4-tetramethylpentanoate (PubChem CID 164597435) has the molecular formula C28H39F3O4S and a molecular weight of 528.68 g/mol. Its IUPAC name is 8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl 2,2,3,4-tetramethylpentanoate.

Molecular Properties

Compound Name8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl 2,2,3,4-tetramethylpentanoate
PubChem CID164597435
Molecular FormulaC28H39F3O4S
Molecular Weight528.68 g/mol
Exact Mass528.25
IUPAC Name8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl 2,2,3,4-tetramethylpentanoate
SMILESCc1c(C(F)(F)F)c(=O)sc2cccc(OCCCCCCCCOC(=O)C(C)(C)C(C)C(C)C)c12
InChIInChI=1S/C28H39F3O4S/c1-18(2)20(4)27(5,6)26(33)35-17-12-10-8-7-9-11-16-34-21-14-13-15-22-23(21)19(3)24(25(32)36-22)28(29,30)31/h13-15,18,20H,7-12,16-17H2,1-6H3
InChIKeyAGYWECCNHMLBOP-UHFFFAOYSA-N
XLogP8.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.68
LogP ≤ 58.17
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

Methyl 4,4,4-trifluoro-2-(4-methyl-2-oxochromen-7-yl)sulfanylbutanoate
CID 178252176
ethyl (E)-10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)dec-8-enoate
CID 12043769
ethyl 10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methylthiochroman-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate
CID 12043770
ethyl 10-[(3RS,4RS)-3-ethyl-7-methoxy-3-(4-methoxyphenyl)thiochroman-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)decanoate
CID 18546256
ethyl 10-[(3RS,4RS)-7-methoxy-3-(4-methoxyphenyl)-3-methylthiochroman-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate
CID 18546296
[2-Cyclopentyl-3-(trifluoromethylsulfanyl)phenyl] propanoate
CID 57324192
5-pentylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 69524675
ethyl 5-pentylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 69526179
ethyl 7-pentylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 69526538
Ethyl 3-[4-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]sulfanyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate
CID 70895501
ethyl 10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methylthiochroman-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)-8-decenoate
CID 86588624
[2,2-Dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] prop-2-enoate
CID 126606441

Frequently Asked Questions

What is the IUPAC name of 8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl 2,2,3,4-tetramethylpentanoate?
The IUPAC name of 8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl 2,2,3,4-tetramethylpentanoate (CID 164597435) is 8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl 2,2,3,4-tetramethylpentanoate.
What is the SMILES notation for 8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl 2,2,3,4-tetramethylpentanoate?
The canonical SMILES for 8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl 2,2,3,4-tetramethylpentanoate is Cc1c(C(F)(F)F)c(=O)sc2cccc(OCCCCCCCCOC(=O)C(C)(C)C(C)C(C)C)c12.
What is the InChIKey of 8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl 2,2,3,4-tetramethylpentanoate?
The InChIKey is AGYWECCNHMLBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3O4S/c1-18(2)20(4)27(5,6)26(33)35-17-12-10-8-7-9-11-16-34-21-14-13-15-22-23(21)19(3)24(25(32)36-22)28(29,30)31/h13-15,18,20H,7-12,16-17H2,1-6H3.
What are the key properties of 8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl 2,2,3,4-tetramethylpentanoate?
8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl 2,2,3,4-tetramethylpentanoate has a molecular weight of 528.68 g/mol, XLogP of 8.17, 13 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 2,2,3,4-tetramethylpentanoate is sourced from PubChem (CID 164597435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).