(E)-3-[4-[[2-(3,5-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

C26H19FO4S — CID 167440132

IUPAC(E)-3-[4-[[2-(3,5-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCc1cc(C)cc(C(=O)c2sc3cc(F)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c1
InChIInChI=1S/C26H19FO4S/c1-15-11-16(2)13-18(12-15)24(30)26-25(21-9-6-19(27)14-22(21)32-26)31-20-7-3-17(4-8-20)5-10-23(28)29/h3-14H,1-2H3,(H,28,29)/b10-5+
InChIKeyQXHMJBBDZHNJDK-BJMVGYQFSA-N
MW446.50 g/mol
LogP6.78
Rot. Bonds6

About (E)-3-[4-[[2-(3,5-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-(3,5-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 167440132) has the molecular formula C26H19FO4S and a molecular weight of 446.50 g/mol. Its IUPAC name is (E)-3-[4-[[2-(3,5-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-(3,5-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID167440132
Molecular FormulaC26H19FO4S
Molecular Weight446.50 g/mol
Exact Mass446.10
IUPAC Name(E)-3-[4-[[2-(3,5-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCc1cc(C)cc(C(=O)c2sc3cc(F)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c1
InChIInChI=1S/C26H19FO4S/c1-15-11-16(2)13-18(12-15)24(30)26-25(21-9-6-19(27)14-22(21)32-26)31-20-7-3-17(4-8-20)5-10-23(28)29/h3-14H,1-2H3,(H,28,29)/b10-5+
InChIKeyQXHMJBBDZHNJDK-BJMVGYQFSA-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-(3,5-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[4-[[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 159909502
(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205523
methyl (E)-3-[4-[[6-fluoro-2-(2-propan-2-ylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 167440137
(E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129224118
(E)-3-[4-[[2-(3-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 78322698
3-[4-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid
CID 20988627
(2-chloro-4-fluorophenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone
CID 129221183
(E)-3-[4-[[6-hydroxy-2-(3-methylimidazole-4-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129221170
(E)-3-[2-fluoro-4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129224172
methyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 129224171
[(E)-2-[4-[[6-methoxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
CID 129221104
(2,4-dimethylphenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone
CID 129221155

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(3,5-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-(3,5-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 167440132) is (E)-3-[4-[[2-(3,5-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-(3,5-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-(3,5-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is Cc1cc(C)cc(C(=O)c2sc3cc(F)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c1.
What is the InChIKey of (E)-3-[4-[[2-(3,5-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is QXHMJBBDZHNJDK-BJMVGYQFSA-N. The full InChI is InChI=1S/C26H19FO4S/c1-15-11-16(2)13-18(12-15)24(30)26-25(21-9-6-19(27)14-22(21)32-26)31-20-7-3-17(4-8-20)5-10-23(28)29/h3-14H,1-2H3,(H,28,29)/b10-5+.
What are the key properties of (E)-3-[4-[[2-(3,5-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-(3,5-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-(3,5-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 167440132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).