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

C25H19F3O4S — CID 11236802

IUPAC2-[6-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)Cc1csc2cc(OCc3cccc(OCc4ccc(C(F)(F)F)cc4)c3)ccc12
InChIInChI=1S/C25H19F3O4S/c26-25(27,28)19-6-4-16(5-7-19)13-31-20-3-1-2-17(10-20)14-32-21-8-9-22-18(11-24(29)30)15-33-23(22)12-21/h1-10,12,15H,11,13-14H2,(H,29,30)
InChIKeyULHHEPBMBNXDTI-UHFFFAOYSA-N
MW472.48 g/mol
LogP6.71
Rot. Bonds8

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

2-[6-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid (PubChem CID 11236802) has the molecular formula C25H19F3O4S and a molecular weight of 472.48 g/mol. Its IUPAC name is 2-[6-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid
PubChem CID11236802
Molecular FormulaC25H19F3O4S
Molecular Weight472.48 g/mol
Exact Mass472.10
IUPAC Name2-[6-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)Cc1csc2cc(OCc3cccc(OCc4ccc(C(F)(F)F)cc4)c3)ccc12
InChIInChI=1S/C25H19F3O4S/c26-25(27,28)19-6-4-16(5-7-19)13-31-20-3-1-2-17(10-20)14-32-21-8-9-22-18(11-24(29)30)15-33-23(22)12-21/h1-10,12,15H,11,13-14H2,(H,29,30)
InChIKeyULHHEPBMBNXDTI-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

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Related Compounds

7-(4-Fluoro-2,6-dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 42628974
3-(4-((6-Hydroxy-2-(4-hydroxyphenyl)-benzo[b]thiophen-3-yl)oxy)phenyl)propanoic acid
CID 78322379
Ethyl 3-methyl-6-phenoxy-1-benzothiophene-2-carboxylate
CID 132022548
(2R)-2-[4-[4-[2-[(4-methoxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid
CID 9959737
(2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid
CID 10553616
(2R)-2-[4-[4-[2-[(4-fluorophenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid
CID 10578752
(2R)-2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]-2-phenylacetic acid
CID 10719937
2-(6-(2-((4-(Trifluoromethyl)phenoxy)methyl)benzyloxy)benzo[b]thiophen-3-yl)acetic acid
CID 44432400
2-(6-(2-((4-(Trifluoromethyl)phenoxy)methyl)benzyloxy)-5-methylbenzo[b]thiophen-3-yl)acetic acid
CID 44432401
2-(6-(3-((4-(Trifluoromethyl)phenoxy)methyl)benzyloxy)benzo[b]thiophen-3-yl)acetic acid
CID 44432402
2-(6-(4-((4-(Trifluoromethyl)phenoxy)methyl)benzyloxy)benzo[b]thiophen-3-yl)acetic acid
CID 44432403
(2E)-2-[[5-(1-benzothiophen-2-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid
CID 118726947

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[6-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid (CID 11236802) is 2-[6-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid is O=C(O)Cc1csc2cc(OCc3cccc(OCc4ccc(C(F)(F)F)cc4)c3)ccc12.
What is the InChIKey of 2-[6-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is ULHHEPBMBNXDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3O4S/c26-25(27,28)19-6-4-16(5-7-19)13-31-20-3-1-2-17(10-20)14-32-21-8-9-22-18(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-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid?
2-[6-[[3-[[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-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methoxy]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 11236802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).