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

C27H24O4S — CID 90372450

IUPAC(E)-3-[4-[[2-(2-butan-2-ylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCCC(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C27H24O4S/c1-3-17(2)21-6-4-5-7-22(21)27-26(23-14-11-19(28)16-24(23)32-27)31-20-12-8-18(9-13-20)10-15-25(29)30/h4-17,28H,3H2,1-2H3,(H,29,30)/b15-10+
InChIKeyVBYIDNBKZZBXCS-XNTDXEJSSA-N
MW444.55 g/mol
LogP7.68
Rot. Bonds7

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

(E)-3-[4-[[2-(2-butan-2-ylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 90372450) has the molecular formula C27H24O4S and a molecular weight of 444.55 g/mol. Its IUPAC name is (E)-3-[4-[[2-(2-butan-2-ylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-(2-butan-2-ylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID90372450
Molecular FormulaC27H24O4S
Molecular Weight444.55 g/mol
Exact Mass444.14
IUPAC Name(E)-3-[4-[[2-(2-butan-2-ylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCCC(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C27H24O4S/c1-3-17(2)21-6-4-5-7-22(21)27-26(23-14-11-19(28)16-24(23)32-27)31-20-12-8-18(9-13-20)10-15-25(29)30/h4-17,28H,3H2,1-2H3,(H,29,30)/b15-10+
InChIKeyVBYIDNBKZZBXCS-XNTDXEJSSA-N
XLogP7.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[2-(2-butan-2-ylphenyl)-6-hydroxy-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-butan-2-ylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-(2-butan-2-ylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 90372450) is (E)-3-[4-[[2-(2-butan-2-ylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-(2-butan-2-ylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-(2-butan-2-ylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is CCC(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[2-(2-butan-2-ylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is VBYIDNBKZZBXCS-XNTDXEJSSA-N. The full InChI is InChI=1S/C27H24O4S/c1-3-17(2)21-6-4-5-7-22(21)27-26(23-14-11-19(28)16-24(23)32-27)31-20-12-8-18(9-13-20)10-15-25(29)30/h4-17,28H,3H2,1-2H3,(H,29,30)/b15-10+.
What are the key properties of (E)-3-[4-[[2-(2-butan-2-ylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-(2-butan-2-ylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 444.55 g/mol, XLogP of 7.68, 7 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-butan-2-ylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 90372450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).