methyl 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methylphenyl]acetate

C24H28F3NO4S — CID 58372819

IUPACmethyl 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methylphenyl]acetate
SMILESCOC(=O)Cc1ccc(C)c(Oc2ccc(NC(=O)C(C)(C)C)cc2CSCC(F)(F)F)c1
InChIInChI=1S/C24H28F3NO4S/c1-15-6-7-16(11-21(29)31-5)10-20(15)32-19-9-8-18(28-22(30)23(2,3)4)12-17(19)13-33-14-24(25,26)27/h6-10,12H,11,13-14H2,1-5H3,(H,28,30)
InChIKeyXEKWUOYLNZPRSX-UHFFFAOYSA-N
MW483.55 g/mol
LogP6.28
Rot. Bonds8

About methyl 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methylphenyl]acetate

methyl 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methylphenyl]acetate (PubChem CID 58372819) has the molecular formula C24H28F3NO4S and a molecular weight of 483.55 g/mol. Its IUPAC name is methyl 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methylphenyl]acetate
PubChem CID58372819
Molecular FormulaC24H28F3NO4S
Molecular Weight483.55 g/mol
Exact Mass483.17
IUPAC Namemethyl 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methylphenyl]acetate
SMILESCOC(=O)Cc1ccc(C)c(Oc2ccc(NC(=O)C(C)(C)C)cc2CSCC(F)(F)F)c1
InChIInChI=1S/C24H28F3NO4S/c1-15-6-7-16(11-21(29)31-5)10-20(15)32-19-9-8-18(28-22(30)23(2,3)4)12-17(19)13-33-14-24(25,26)27/h6-10,12H,11,13-14H2,1-5H3,(H,28,30)
InChIKeyXEKWUOYLNZPRSX-UHFFFAOYSA-N
XLogP6.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methylphenyl]acetate?
The IUPAC name of methyl 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methylphenyl]acetate (CID 58372819) is methyl 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methylphenyl]acetate.
What is the SMILES notation for methyl 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methylphenyl]acetate?
The canonical SMILES for methyl 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methylphenyl]acetate is COC(=O)Cc1ccc(C)c(Oc2ccc(NC(=O)C(C)(C)C)cc2CSCC(F)(F)F)c1.
What is the InChIKey of methyl 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methylphenyl]acetate?
The InChIKey is XEKWUOYLNZPRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO4S/c1-15-6-7-16(11-21(29)31-5)10-20(15)32-19-9-8-18(28-22(30)23(2,3)4)12-17(19)13-33-14-24(25,26)27/h6-10,12H,11,13-14H2,1-5H3,(H,28,30).
What are the key properties of methyl 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methylphenyl]acetate?
methyl 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methylphenyl]acetate has a molecular weight of 483.55 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methylphenyl]acetate is sourced from PubChem (CID 58372819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).