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

C24H15F3O4S — CID 78321756

IUPAC(E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3C(F)(F)F)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H15F3O4S/c25-24(26,27)19-4-2-1-3-17(19)23-22(18-11-8-15(28)13-20(18)32-23)31-16-9-5-14(6-10-16)7-12-21(29)30/h1-13,28H,(H,29,30)/b12-7+
InChIKeyPFPQNSORFLKTRJ-KPKJPENVSA-N
MW456.44 g/mol
LogP7.18
Rot. Bonds5

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

(E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 78321756) has the molecular formula C24H15F3O4S and a molecular weight of 456.44 g/mol. Its IUPAC name is (E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID78321756
Molecular FormulaC24H15F3O4S
Molecular Weight456.44 g/mol
Exact Mass456.06
IUPAC Name(E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3C(F)(F)F)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H15F3O4S/c25-24(26,27)19-4-2-1-3-17(19)23-22(18-11-8-15(28)13-20(18)32-23)31-16-9-5-14(6-10-16)7-12-21(29)30/h1-13,28H,(H,29,30)/b12-7+
InChIKeyPFPQNSORFLKTRJ-KPKJPENVSA-N
XLogP7.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.44
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 78321756) is (E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3C(F)(F)F)sc3cc(O)ccc23)cc1.
What is the InChIKey of (E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is PFPQNSORFLKTRJ-KPKJPENVSA-N. The full InChI is InChI=1S/C24H15F3O4S/c25-24(26,27)19-4-2-1-3-17(19)23-22(18-11-8-15(28)13-20(18)32-23)31-16-9-5-14(6-10-16)7-12-21(29)30/h1-13,28H,(H,29,30)/b12-7+.
What are the key properties of (E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 456.44 g/mol, XLogP of 7.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[6-hydroxy-2-[2-(trifluoromethyl)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 78321756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).