methyl 2-[5-methyl-6-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate

C27H23F3O4S — CID 20770845

IUPACmethyl 2-[5-methyl-6-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate
SMILESCOC(=O)Cc1csc2cc(OCc3ccccc3OCc3ccc(C(F)(F)F)cc3)c(C)cc12
InChIInChI=1S/C27H23F3O4S/c1-17-11-22-20(12-26(31)32-2)16-35-25(22)13-24(17)34-15-19-5-3-4-6-23(19)33-14-18-7-9-21(10-8-18)27(28,29)30/h3-11,13,16H,12,14-15H2,1-2H3
InChIKeyNINWPHYCQUPISH-UHFFFAOYSA-N
MW500.54 g/mol
LogP7.10
Rot. Bonds8

About methyl 2-[5-methyl-6-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate

methyl 2-[5-methyl-6-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate (PubChem CID 20770845) has the molecular formula C27H23F3O4S and a molecular weight of 500.54 g/mol. Its IUPAC name is methyl 2-[5-methyl-6-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-methyl-6-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate
PubChem CID20770845
Molecular FormulaC27H23F3O4S
Molecular Weight500.54 g/mol
Exact Mass500.13
IUPAC Namemethyl 2-[5-methyl-6-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate
SMILESCOC(=O)Cc1csc2cc(OCc3ccccc3OCc3ccc(C(F)(F)F)cc3)c(C)cc12
InChIInChI=1S/C27H23F3O4S/c1-17-11-22-20(12-26(31)32-2)16-35-25(22)13-24(17)34-15-19-5-3-4-6-23(19)33-14-18-7-9-21(10-8-18)27(28,29)30/h3-11,13,16H,12,14-15H2,1-2H3
InChIKeyNINWPHYCQUPISH-UHFFFAOYSA-N
XLogP7.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-methyl-6-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate?
The IUPAC name of methyl 2-[5-methyl-6-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate (CID 20770845) is methyl 2-[5-methyl-6-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-methyl-6-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate?
The canonical SMILES for methyl 2-[5-methyl-6-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate is COC(=O)Cc1csc2cc(OCc3ccccc3OCc3ccc(C(F)(F)F)cc3)c(C)cc12.
What is the InChIKey of methyl 2-[5-methyl-6-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate?
The InChIKey is NINWPHYCQUPISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3O4S/c1-17-11-22-20(12-26(31)32-2)16-35-25(22)13-24(17)34-15-19-5-3-4-6-23(19)33-14-18-7-9-21(10-8-18)27(28,29)30/h3-11,13,16H,12,14-15H2,1-2H3.
What are the key properties of methyl 2-[5-methyl-6-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate?
methyl 2-[5-methyl-6-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate has a molecular weight of 500.54 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-methyl-6-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetate is sourced from PubChem (CID 20770845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).