[(E)-2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate

C26H19FO5S — CID 129221051

IUPAC[(E)-2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
SMILESCc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/OC=O)cc1
InChIInChI=1S/C26H19FO5S/c1-15-11-18(27)12-16(2)23(15)24(30)26-25(21-8-5-19(29)13-22(21)33-26)32-20-6-3-17(4-7-20)9-10-31-14-28/h3-14,29H,1-2H3/b10-9+
InChIKeyUQQQZFRXAPVOLZ-MDZDMXLPSA-N
MW462.50 g/mol
LogP6.53
Rot. Bonds7

About [(E)-2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate

[(E)-2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate (PubChem CID 129221051) has the molecular formula C26H19FO5S and a molecular weight of 462.50 g/mol. Its IUPAC name is [(E)-2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate.

Molecular Properties

Compound Name[(E)-2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
PubChem CID129221051
Molecular FormulaC26H19FO5S
Molecular Weight462.50 g/mol
Exact Mass462.09
IUPAC Name[(E)-2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
SMILESCc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/OC=O)cc1
InChIInChI=1S/C26H19FO5S/c1-15-11-18(27)12-16(2)23(15)24(30)26-25(21-8-5-19(29)13-22(21)33-26)32-20-6-3-17(4-7-20)9-10-31-14-28/h3-14,29H,1-2H3/b10-9+
InChIKeyUQQQZFRXAPVOLZ-MDZDMXLPSA-N
XLogP6.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate?
The IUPAC name of [(E)-2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate (CID 129221051) is [(E)-2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate.
What is the SMILES notation for [(E)-2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate?
The canonical SMILES for [(E)-2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate is Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/OC=O)cc1.
What is the InChIKey of [(E)-2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate?
The InChIKey is UQQQZFRXAPVOLZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H19FO5S/c1-15-11-18(27)12-16(2)23(15)24(30)26-25(21-8-5-19(29)13-22(21)33-26)32-20-6-3-17(4-7-20)9-10-31-14-28/h3-14,29H,1-2H3/b10-9+.
What are the key properties of [(E)-2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate?
[(E)-2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate has a molecular weight of 462.50 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate is sourced from PubChem (CID 129221051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).