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

C25H20O4S — CID 78323328

IUPAC(E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCCc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C25H20O4S/c1-2-17-5-3-4-6-20(17)25-24(21-13-10-18(26)15-22(21)30-25)29-19-11-7-16(8-12-19)9-14-23(27)28/h3-15,26H,2H2,1H3,(H,27,28)/b14-9+
InChIKeyCLSVZGZTVFYLAS-NTEUORMPSA-N
MW416.50 g/mol
LogP6.73
Rot. Bonds6

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

(E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 78323328) has the molecular formula C25H20O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is (E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID78323328
Molecular FormulaC25H20O4S
Molecular Weight416.50 g/mol
Exact Mass416.11
IUPAC Name(E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCCc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C25H20O4S/c1-2-17-5-3-4-6-20(17)25-24(21-13-10-18(26)15-22(21)30-25)29-19-11-7-16(8-12-19)9-14-23(27)28/h3-15,26H,2H2,1H3,(H,27,28)/b14-9+
InChIKeyCLSVZGZTVFYLAS-NTEUORMPSA-N
XLogP6.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 56.73
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-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 78323328) is (E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is CCc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is CLSVZGZTVFYLAS-NTEUORMPSA-N. The full InChI is InChI=1S/C25H20O4S/c1-2-17-5-3-4-6-20(17)25-24(21-13-10-18(26)15-22(21)30-25)29-19-11-7-16(8-12-19)9-14-23(27)28/h3-15,26H,2H2,1H3,(H,27,28)/b14-9+.
What are the key properties of (E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 416.50 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 78323328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).