(E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)benzoyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

C25H15F3O5S — CID 129205512

IUPAC(E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)benzoyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccccc3C(F)(F)F)sc3cc(O)ccc23)cc1
InChIInChI=1S/C25H15F3O5S/c26-25(27,28)19-4-2-1-3-17(19)22(32)24-23(18-11-8-15(29)13-20(18)34-24)33-16-9-5-14(6-10-16)7-12-21(30)31/h1-13,29H,(H,30,31)/b12-7+
InChIKeyJZOIUQMWYKZKPE-KPKJPENVSA-N
MW484.45 g/mol
LogP6.75
Rot. Bonds6

About (E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)benzoyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

(E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)benzoyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 129205512) has the molecular formula C25H15F3O5S and a molecular weight of 484.45 g/mol. Its IUPAC name is (E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)benzoyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)benzoyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID129205512
Molecular FormulaC25H15F3O5S
Molecular Weight484.45 g/mol
Exact Mass484.06
IUPAC Name(E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)benzoyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccccc3C(F)(F)F)sc3cc(O)ccc23)cc1
InChIInChI=1S/C25H15F3O5S/c26-25(27,28)19-4-2-1-3-17(19)22(32)24-23(18-11-8-15(29)13-20(18)34-24)33-16-9-5-14(6-10-16)7-12-21(30)31/h1-13,29H,(H,30,31)/b12-7+
InChIKeyJZOIUQMWYKZKPE-KPKJPENVSA-N
XLogP6.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.45
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)benzoyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

Lsz-102
CID 118574930
Rintodestrant
CID 129205616
(E)-3-(4-((6-hydroxy-2-(2-isopropylphenyl)benzo[b]thiophen-3-yl)oxy)phenyl)acrylic acid
CID 77105904
(E)-3-(4-((6-hydroxy-2-(2-(trifluoromethyl)-phenyl)benzo[b] thiophen-3-yl)oxy) phenyl)-acrylic acid
CID 78321756
(E)-3-(4-((2-(2-(tert-butyl)phenyl)-6-hydroxybenzo[b] thiophen-3-yl)oxy) phenyl)-acrylic acid
CID 78322381
(E)-3-(4-((2-(2-ethylphenyl)-6-hydroxybenzo[b] thiophen-3-yl)oxy) phenyl)-acrylic acid
CID 78323328
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)benzoyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)benzoyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 129205512) is (E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)benzoyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)benzoyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)benzoyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccccc3C(F)(F)F)sc3cc(O)ccc23)cc1.
What is the InChIKey of (E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)benzoyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is JZOIUQMWYKZKPE-KPKJPENVSA-N. The full InChI is InChI=1S/C25H15F3O5S/c26-25(27,28)19-4-2-1-3-17(19)22(32)24-23(18-11-8-15(29)13-20(18)34-24)33-16-9-5-14(6-10-16)7-12-21(30)31/h1-13,29H,(H,30,31)/b12-7+.
What are the key properties of (E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)benzoyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)benzoyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 484.45 g/mol, XLogP of 6.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)benzoyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 129205512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).