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

C26H21FO5S — CID 90372182

IUPAC(E)-3-[4-[[2-(4-fluoro-2-propan-2-yloxyphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCC(C)Oc1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C26H21FO5S/c1-15(2)31-22-13-17(27)6-10-20(22)26-25(21-11-7-18(28)14-23(21)33-26)32-19-8-3-16(4-9-19)5-12-24(29)30/h3-15,28H,1-2H3,(H,29,30)/b12-5+
InChIKeyDHBCZMUWSDEGNO-LFYBBSHMSA-N
MW464.51 g/mol
LogP7.09
Rot. Bonds7

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

(E)-3-[4-[[2-(4-fluoro-2-propan-2-yloxyphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 90372182) has the molecular formula C26H21FO5S and a molecular weight of 464.51 g/mol. Its IUPAC name is (E)-3-[4-[[2-(4-fluoro-2-propan-2-yloxyphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-(4-fluoro-2-propan-2-yloxyphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID90372182
Molecular FormulaC26H21FO5S
Molecular Weight464.51 g/mol
Exact Mass464.11
IUPAC Name(E)-3-[4-[[2-(4-fluoro-2-propan-2-yloxyphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCC(C)Oc1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C26H21FO5S/c1-15(2)31-22-13-17(27)6-10-20(22)26-25(21-11-7-18(28)14-23(21)33-26)32-19-8-3-16(4-9-19)5-12-24(29)30/h3-15,28H,1-2H3,(H,29,30)/b12-5+
InChIKeyDHBCZMUWSDEGNO-LFYBBSHMSA-N
XLogP7.09
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-propan-2-yloxyphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-(4-fluoro-2-propan-2-yloxyphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 90372182) is (E)-3-[4-[[2-(4-fluoro-2-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-(4-fluoro-2-propan-2-yloxyphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is CC(C)Oc1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[2-(4-fluoro-2-propan-2-yloxyphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is DHBCZMUWSDEGNO-LFYBBSHMSA-N. The full InChI is InChI=1S/C26H21FO5S/c1-15(2)31-22-13-17(27)6-10-20(22)26-25(21-11-7-18(28)14-23(21)33-26)32-19-8-3-16(4-9-19)5-12-24(29)30/h3-15,28H,1-2H3,(H,29,30)/b12-5+.
What are the key properties of (E)-3-[4-[[2-(4-fluoro-2-propan-2-yloxyphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-(4-fluoro-2-propan-2-yloxyphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 464.51 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(4-fluoro-2-propan-2-yloxyphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 90372182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).