2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid

C25H19F3O4S — CID 11155683

IUPAC2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)Cc1csc2cc(OCc3ccc(OCc4ccc(C(F)(F)F)cc4)cc3)ccc12
InChIInChI=1S/C25H19F3O4S/c26-25(27,28)19-5-1-16(2-6-19)13-31-20-7-3-17(4-8-20)14-32-21-9-10-22-18(11-24(29)30)15-33-23(22)12-21/h1-10,12,15H,11,13-14H2,(H,29,30)
InChIKeyBKLDBYZACXHILH-UHFFFAOYSA-N
MW472.48 g/mol
LogP6.71
Rot. Bonds8

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

2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid (PubChem CID 11155683) has the molecular formula C25H19F3O4S and a molecular weight of 472.48 g/mol. Its IUPAC name is 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid
PubChem CID11155683
Molecular FormulaC25H19F3O4S
Molecular Weight472.48 g/mol
Exact Mass472.10
IUPAC Name2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)Cc1csc2cc(OCc3ccc(OCc4ccc(C(F)(F)F)cc4)cc3)ccc12
InChIInChI=1S/C25H19F3O4S/c26-25(27,28)19-5-1-16(2-6-19)13-31-20-7-3-17(4-8-20)14-32-21-9-10-22-18(11-24(29)30)15-33-23(22)12-21/h1-10,12,15H,11,13-14H2,(H,29,30)
InChIKeyBKLDBYZACXHILH-UHFFFAOYSA-N
XLogP6.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.48
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid with MolForge

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Related Compounds

Lsz-102
CID 118574930
(E)-3-(4-((6-hydroxy-2-(2-(trifluoromethyl)-phenyl)benzo[b] thiophen-3-yl)oxy) phenyl)-acrylic acid
CID 78321756
(E)-3-(4-((2-(4-fluoro-2-(trifluoromethyl)phenyl)-6-hydroxybenzo[b]thiophen-3-yl)oxy)phenyl)acrylic acid
CID 78323657
(E)-3-(4-((2-(2-(1,1-difluoroethyl)phenyl)-6-hydroxybenzo[b] thiophen-3-yl)oxy)phenyl)acrylic acid
CID 90372168
(E)-3-(4-((2-(2-(1-fluoroethyl)phenyl)-6-hydroxybenzo[b] thiophen-3-yl)oxy)phenyl)acrylic acid
CID 90372437
(E)-3-[4-[[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205485
(E)-3-[4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205486
(E)-3-[4-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205487
(E)-3-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205492
(E)-3-[4-[[2-(2-ethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205500
(E)-3-[4-[[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205518
(E)-3-[4-[[2-[3-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 168284496

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid (CID 11155683) is 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid is O=C(O)Cc1csc2cc(OCc3ccc(OCc4ccc(C(F)(F)F)cc4)cc3)ccc12.
What is the InChIKey of 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is BKLDBYZACXHILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3O4S/c26-25(27,28)19-5-1-16(2-6-19)13-31-20-7-3-17(4-8-20)14-32-21-9-10-22-18(11-24(29)30)15-33-23(22)12-21/h1-10,12,15H,11,13-14H2,(H,29,30).
What are the key properties of 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid?
2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 472.48 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 11155683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).