ethyl 2-methyl-2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate

C26H27F3O4S — CID 135145258

IUPACethyl 2-methyl-2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(C(=O)CCc2sc3cc(C(F)(F)F)ccc3c2C)cc1C
InChIInChI=1S/C26H27F3O4S/c1-6-32-24(31)25(4,5)33-21-11-7-17(13-15(21)2)20(30)10-12-22-16(3)19-9-8-18(26(27,28)29)14-23(19)34-22/h7-9,11,13-14H,6,10,12H2,1-5H3
InChIKeyHPHBELAFVCKKAX-UHFFFAOYSA-N
MW492.56 g/mol
LogP7.07
Rot. Bonds8

About ethyl 2-methyl-2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate

ethyl 2-methyl-2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate (PubChem CID 135145258) has the molecular formula C26H27F3O4S and a molecular weight of 492.56 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate
PubChem CID135145258
Molecular FormulaC26H27F3O4S
Molecular Weight492.56 g/mol
Exact Mass492.16
IUPAC Nameethyl 2-methyl-2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(C(=O)CCc2sc3cc(C(F)(F)F)ccc3c2C)cc1C
InChIInChI=1S/C26H27F3O4S/c1-6-32-24(31)25(4,5)33-21-11-7-17(13-15(21)2)20(30)10-12-22-16(3)19-9-8-18(26(27,28)29)14-23(19)34-22/h7-9,11,13-14H,6,10,12H2,1-5H3
InChIKeyHPHBELAFVCKKAX-UHFFFAOYSA-N
XLogP7.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate (CID 135145258) is ethyl 2-methyl-2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc(C(=O)CCc2sc3cc(C(F)(F)F)ccc3c2C)cc1C.
What is the InChIKey of ethyl 2-methyl-2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate?
The InChIKey is HPHBELAFVCKKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3O4S/c1-6-32-24(31)25(4,5)33-21-11-7-17(13-15(21)2)20(30)10-12-22-16(3)19-9-8-18(26(27,28)29)14-23(19)34-22/h7-9,11,13-14H,6,10,12H2,1-5H3.
What are the key properties of ethyl 2-methyl-2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate?
ethyl 2-methyl-2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate has a molecular weight of 492.56 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[2-methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propanoyl]phenoxy]propanoate is sourced from PubChem (CID 135145258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).