methyl 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate

C26H21F3O4S — CID 20770853

IUPACmethyl 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate
SMILESCOC(=O)Cc1csc2cc(OCc3ccc(OCc4ccc(C(F)(F)F)cc4)cc3)ccc12
InChIInChI=1S/C26H21F3O4S/c1-31-25(30)12-19-16-34-24-13-22(10-11-23(19)24)33-15-18-4-8-21(9-5-18)32-14-17-2-6-20(7-3-17)26(27,28)29/h2-11,13,16H,12,14-15H2,1H3
InChIKeyHUNVQAUFBHXNAB-UHFFFAOYSA-N
MW486.51 g/mol
LogP6.79
Rot. Bonds8

About methyl 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate

methyl 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate (PubChem CID 20770853) has the molecular formula C26H21F3O4S and a molecular weight of 486.51 g/mol. Its IUPAC name is methyl 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate
PubChem CID20770853
Molecular FormulaC26H21F3O4S
Molecular Weight486.51 g/mol
Exact Mass486.11
IUPAC Namemethyl 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate
SMILESCOC(=O)Cc1csc2cc(OCc3ccc(OCc4ccc(C(F)(F)F)cc4)cc3)ccc12
InChIInChI=1S/C26H21F3O4S/c1-31-25(30)12-19-16-34-24-13-22(10-11-23(19)24)33-15-18-4-8-21(9-5-18)32-14-17-2-6-20(7-3-17)26(27,28)29/h2-11,13,16H,12,14-15H2,1H3
InChIKeyHUNVQAUFBHXNAB-UHFFFAOYSA-N
XLogP6.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.51
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate?
The IUPAC name of methyl 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate (CID 20770853) is methyl 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate is COC(=O)Cc1csc2cc(OCc3ccc(OCc4ccc(C(F)(F)F)cc4)cc3)ccc12.
What is the InChIKey of methyl 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate?
The InChIKey is HUNVQAUFBHXNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3O4S/c1-31-25(30)12-19-16-34-24-13-22(10-11-23(19)24)33-15-18-4-8-21(9-5-18)32-14-17-2-6-20(7-3-17)26(27,28)29/h2-11,13,16H,12,14-15H2,1H3.
What are the key properties of methyl 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate?
methyl 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate has a molecular weight of 486.51 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate is sourced from PubChem (CID 20770853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).