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

C26H19FO4S — CID 167440121

IUPAC(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCc1cccc(C)c1C(=O)c1sc2cc(F)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C26H19FO4S/c1-15-4-3-5-16(2)23(15)24(30)26-25(20-12-9-18(27)14-21(20)32-26)31-19-10-6-17(7-11-19)8-13-22(28)29/h3-14H,1-2H3,(H,28,29)/b13-8+
InChIKeyYICJLFVKTSVTQG-MDWZMJQESA-N
MW446.50 g/mol
LogP6.78
Rot. Bonds6

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

(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 167440121) has the molecular formula C26H19FO4S and a molecular weight of 446.50 g/mol. Its IUPAC name is (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID167440121
Molecular FormulaC26H19FO4S
Molecular Weight446.50 g/mol
Exact Mass446.10
IUPAC Name(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCc1cccc(C)c1C(=O)c1sc2cc(F)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C26H19FO4S/c1-15-4-3-5-16(2)23(15)24(30)26-25(20-12-9-18(27)14-21(20)32-26)31-19-10-6-17(7-11-19)8-13-22(28)29/h3-14H,1-2H3,(H,28,29)/b13-8+
InChIKeyYICJLFVKTSVTQG-MDWZMJQESA-N
XLogP6.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 167440121) is (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is Cc1cccc(C)c1C(=O)c1sc2cc(F)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is YICJLFVKTSVTQG-MDWZMJQESA-N. The full InChI is InChI=1S/C26H19FO4S/c1-15-4-3-5-16(2)23(15)24(30)26-25(20-12-9-18(27)14-21(20)32-26)31-19-10-6-17(7-11-19)8-13-22(28)29/h3-14H,1-2H3,(H,28,29)/b13-8+.
What are the key properties of (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 446.50 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 167440121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).