(2E)-2-[[5-(1-benzothiophen-2-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid

C30H27F3O4S — CID 118726947

IUPAC(2E)-2-[[5-(1-benzothiophen-2-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid
SMILESCCCC/C(=C\c1cc(OCc2cc3ccccc3s2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C30H27F3O4S/c1-2-3-6-22(29(34)35)15-23-16-25(36-19-26-17-21-7-4-5-8-28(21)38-26)13-14-27(23)37-18-20-9-11-24(12-10-20)30(31,32)33/h4-5,7-17H,2-3,6,18-19H2,1H3,(H,34,35)/b22-15+
InChIKeyGHNMAZMUPWVZNB-PXLXIMEGSA-N
MW540.60 g/mol
LogP8.74
Rot. Bonds11

About (2E)-2-[[5-(1-benzothiophen-2-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid

(2E)-2-[[5-(1-benzothiophen-2-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid (PubChem CID 118726947) has the molecular formula C30H27F3O4S and a molecular weight of 540.60 g/mol. Its IUPAC name is (2E)-2-[[5-(1-benzothiophen-2-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid.

Molecular Properties

Compound Name(2E)-2-[[5-(1-benzothiophen-2-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid
PubChem CID118726947
Molecular FormulaC30H27F3O4S
Molecular Weight540.60 g/mol
Exact Mass540.16
IUPAC Name(2E)-2-[[5-(1-benzothiophen-2-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid
SMILESCCCC/C(=C\c1cc(OCc2cc3ccccc3s2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C30H27F3O4S/c1-2-3-6-22(29(34)35)15-23-16-25(36-19-26-17-21-7-4-5-8-28(21)38-26)13-14-27(23)37-18-20-9-11-24(12-10-20)30(31,32)33/h4-5,7-17H,2-3,6,18-19H2,1H3,(H,34,35)/b22-15+
InChIKeyGHNMAZMUPWVZNB-PXLXIMEGSA-N
XLogP8.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[[5-(1-benzothiophen-2-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid with MolForge

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Related Compounds

3-(3-(Naphthalen-1-yloxy)propyl)benzo[b]thiophene-2-carboxylic acid
CID 71545164
(E)-3-(4-((6-hydroxy-2-(2-(trifluoromethoxy)phenyl) benzo[b]thiophen-3-yl)oxy)phenyl)acrylic acid
CID 90372185
Ethyl 2-fluoro-4-[5-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]benzoate
CID 44142402
2-(6-(4-((4-(Trifluoromethyl)phenoxy)methyl)benzyloxy)benzo[b]thiophen-3-yl)acetic acid
CID 44432403
(E)-3-(4-((2-(4-fluoro-2-isopropoxyphenyl)-6-hydroxybenzo[b] thiophen-3-yl)oxy)phenyl)acrylic acid
CID 90372182
(E)-3-(4-((2-(2-ethoxy-4-fluorophenyl)-6-hydroxybenzo[b] thiophen-3-yl)oxy)phenyl)acrylic acid
CID 118574958
US12466803, Example 50
CID 168780928
US12466803, Example 27
CID 168781014
US10093640, Example 9
CID 90085622
3-(4-(((3-(2-Methylphenyl)benzo[b]thiophen-5-yl)oxy)methyl)phenyl)propanoic acid
CID 121268431
Ethyl 2-fluoro-4-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]benzoate
CID 156602587
US12466803, Example 56
CID 168780836

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[5-(1-benzothiophen-2-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid?
The IUPAC name of (2E)-2-[[5-(1-benzothiophen-2-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid (CID 118726947) is (2E)-2-[[5-(1-benzothiophen-2-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid.
What is the SMILES notation for (2E)-2-[[5-(1-benzothiophen-2-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid?
The canonical SMILES for (2E)-2-[[5-(1-benzothiophen-2-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid is CCCC/C(=C\c1cc(OCc2cc3ccccc3s2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2E)-2-[[5-(1-benzothiophen-2-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid?
The InChIKey is GHNMAZMUPWVZNB-PXLXIMEGSA-N. The full InChI is InChI=1S/C30H27F3O4S/c1-2-3-6-22(29(34)35)15-23-16-25(36-19-26-17-21-7-4-5-8-28(21)38-26)13-14-27(23)37-18-20-9-11-24(12-10-20)30(31,32)33/h4-5,7-17H,2-3,6,18-19H2,1H3,(H,34,35)/b22-15+.
What are the key properties of (2E)-2-[[5-(1-benzothiophen-2-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid?
(2E)-2-[[5-(1-benzothiophen-2-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid has a molecular weight of 540.60 g/mol, XLogP of 8.74, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-(1-benzothiophen-2-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid is sourced from PubChem (CID 118726947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).