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

C28H33F3O5S — CID 143088429

IUPACethyl 2-[2-methyl-4-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-4-propoxybutoxy]phenoxy]acetate
SMILESCCCOC(CCCOc1ccc(OCC(=O)OCC)c(C)c1)c1sc2cc(C(F)(F)F)ccc2c1C
InChIInChI=1S/C28H33F3O5S/c1-5-13-35-24(27-19(4)22-11-9-20(28(29,30)31)16-25(22)37-27)8-7-14-34-21-10-12-23(18(3)15-21)36-17-26(32)33-6-2/h9-12,15-16,24H,5-8,13-14,17H2,1-4H3
InChIKeyIELAEXBABHBSDC-UHFFFAOYSA-N
MW538.63 g/mol
LogP7.81
Rot. Bonds13

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

ethyl 2-[2-methyl-4-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-4-propoxybutoxy]phenoxy]acetate (PubChem CID 143088429) has the molecular formula C28H33F3O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-4-propoxybutoxy]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-4-propoxybutoxy]phenoxy]acetate
PubChem CID143088429
Molecular FormulaC28H33F3O5S
Molecular Weight538.63 g/mol
Exact Mass538.20
IUPAC Nameethyl 2-[2-methyl-4-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-4-propoxybutoxy]phenoxy]acetate
SMILESCCCOC(CCCOc1ccc(OCC(=O)OCC)c(C)c1)c1sc2cc(C(F)(F)F)ccc2c1C
InChIInChI=1S/C28H33F3O5S/c1-5-13-35-24(27-19(4)22-11-9-20(28(29,30)31)16-25(22)37-27)8-7-14-34-21-10-12-23(18(3)15-21)36-17-26(32)33-6-2/h9-12,15-16,24H,5-8,13-14,17H2,1-4H3
InChIKeyIELAEXBABHBSDC-UHFFFAOYSA-N
XLogP7.81
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-4-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-4-propoxybutoxy]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-methyl-4-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-4-propoxybutoxy]phenoxy]acetate (CID 143088429) is ethyl 2-[2-methyl-4-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-4-propoxybutoxy]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-4-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-4-propoxybutoxy]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methyl-4-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-4-propoxybutoxy]phenoxy]acetate is CCCOC(CCCOc1ccc(OCC(=O)OCC)c(C)c1)c1sc2cc(C(F)(F)F)ccc2c1C.
What is the InChIKey of ethyl 2-[2-methyl-4-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-4-propoxybutoxy]phenoxy]acetate?
The InChIKey is IELAEXBABHBSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3O5S/c1-5-13-35-24(27-19(4)22-11-9-20(28(29,30)31)16-25(22)37-27)8-7-14-34-21-10-12-23(18(3)15-21)36-17-26(32)33-6-2/h9-12,15-16,24H,5-8,13-14,17H2,1-4H3.
What are the key properties of ethyl 2-[2-methyl-4-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-4-propoxybutoxy]phenoxy]acetate?
ethyl 2-[2-methyl-4-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-4-propoxybutoxy]phenoxy]acetate has a molecular weight of 538.63 g/mol, XLogP of 7.81, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-4-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-4-propoxybutoxy]phenoxy]acetate is sourced from PubChem (CID 143088429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).