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

C24H14F4O4S — CID 78323657

IUPAC(E)-3-[4-[[2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(-c3ccc(F)cc3C(F)(F)F)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H14F4O4S/c25-14-4-8-17(19(11-14)24(26,27)28)23-22(18-9-5-15(29)12-20(18)33-23)32-16-6-1-13(2-7-16)3-10-21(30)31/h1-12,29H,(H,30,31)/b10-3+
InChIKeyQANGTFQUBXZHNJ-XCVCLJGOSA-N
MW474.43 g/mol
LogP7.32
Rot. Bonds5

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

(E)-3-[4-[[2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 78323657) has the molecular formula C24H14F4O4S and a molecular weight of 474.43 g/mol. Its IUPAC name is (E)-3-[4-[[2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID78323657
Molecular FormulaC24H14F4O4S
Molecular Weight474.43 g/mol
Exact Mass474.05
IUPAC Name(E)-3-[4-[[2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(-c3ccc(F)cc3C(F)(F)F)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H14F4O4S/c25-14-4-8-17(19(11-14)24(26,27)28)23-22(18-9-5-15(29)12-20(18)33-23)32-16-6-1-13(2-7-16)3-10-21(30)31/h1-12,29H,(H,30,31)/b10-3+
InChIKeyQANGTFQUBXZHNJ-XCVCLJGOSA-N
XLogP7.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.43
LogP ≤ 57.32
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-[[2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 78323657) is (E)-3-[4-[[2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(F)cc3C(F)(F)F)sc3cc(O)ccc23)cc1.
What is the InChIKey of (E)-3-[4-[[2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is QANGTFQUBXZHNJ-XCVCLJGOSA-N. The full InChI is InChI=1S/C24H14F4O4S/c25-14-4-8-17(19(11-14)24(26,27)28)23-22(18-9-5-15(29)12-20(18)33-23)32-16-6-1-13(2-7-16)3-10-21(30)31/h1-12,29H,(H,30,31)/b10-3+.
What are the key properties of (E)-3-[4-[[2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 474.43 g/mol, XLogP of 7.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 78323657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).