methyl 5-hydroxy-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate

C24H27F3O4S — CID 90196371

IUPACmethyl 5-hydroxy-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate
SMILESCOC(=O)C(C(=O)CC(O)CCSc1ccc(C(F)(F)F)cc1)c1c(C)cc(C)cc1C
InChIInChI=1S/C24H27F3O4S/c1-14-11-15(2)21(16(3)12-14)22(23(30)31-4)20(29)13-18(28)9-10-32-19-7-5-17(6-8-19)24(25,26)27/h5-8,11-12,18,22,28H,9-10,13H2,1-4H3
InChIKeyMYGAZJCQVUYQQQ-UHFFFAOYSA-N
MW468.54 g/mol
LogP5.39
Rot. Bonds9

About methyl 5-hydroxy-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate

methyl 5-hydroxy-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate (PubChem CID 90196371) has the molecular formula C24H27F3O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is methyl 5-hydroxy-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate.

Molecular Properties

Compound Namemethyl 5-hydroxy-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate
PubChem CID90196371
Molecular FormulaC24H27F3O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Namemethyl 5-hydroxy-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate
SMILESCOC(=O)C(C(=O)CC(O)CCSc1ccc(C(F)(F)F)cc1)c1c(C)cc(C)cc1C
InChIInChI=1S/C24H27F3O4S/c1-14-11-15(2)21(16(3)12-14)22(23(30)31-4)20(29)13-18(28)9-10-32-19-7-5-17(6-8-19)24(25,26)27/h5-8,11-12,18,22,28H,9-10,13H2,1-4H3
InChIKeyMYGAZJCQVUYQQQ-UHFFFAOYSA-N
XLogP5.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate?
The IUPAC name of methyl 5-hydroxy-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate (CID 90196371) is methyl 5-hydroxy-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate.
What is the SMILES notation for methyl 5-hydroxy-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate?
The canonical SMILES for methyl 5-hydroxy-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate is COC(=O)C(C(=O)CC(O)CCSc1ccc(C(F)(F)F)cc1)c1c(C)cc(C)cc1C.
What is the InChIKey of methyl 5-hydroxy-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate?
The InChIKey is MYGAZJCQVUYQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3O4S/c1-14-11-15(2)21(16(3)12-14)22(23(30)31-4)20(29)13-18(28)9-10-32-19-7-5-17(6-8-19)24(25,26)27/h5-8,11-12,18,22,28H,9-10,13H2,1-4H3.
What are the key properties of methyl 5-hydroxy-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate?
methyl 5-hydroxy-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate has a molecular weight of 468.54 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-3-oxo-7-[4-(trifluoromethyl)phenyl]sulfanyl-2-(2,4,6-trimethylphenyl)heptanoate is sourced from PubChem (CID 90196371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).