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

C24H18O5S — CID 78322377

IUPAC(E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H18O5S/c1-14(12-22(27)28)15-4-9-19(10-5-15)29-23-20-11-8-18(26)13-21(20)30-24(23)16-2-6-17(25)7-3-16/h2-13,25-26H,1H3,(H,27,28)/b14-12+
InChIKeyRTAIPQHYTUMJNG-WYMLVPIESA-N
MW418.47 g/mol
LogP6.26
Rot. Bonds5

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

(E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoic acid (PubChem CID 78322377) has the molecular formula C24H18O5S and a molecular weight of 418.47 g/mol. Its IUPAC name is (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoic acid
PubChem CID78322377
Molecular FormulaC24H18O5S
Molecular Weight418.47 g/mol
Exact Mass418.09
IUPAC Name(E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H18O5S/c1-14(12-22(27)28)15-4-9-19(10-5-15)29-23-20-11-8-18(26)13-21(20)30-24(23)16-2-6-17(25)7-3-16/h2-13,25-26H,1H3,(H,27,28)/b14-12+
InChIKeyRTAIPQHYTUMJNG-WYMLVPIESA-N
XLogP6.26
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoic acid?
The IUPAC name of (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoic acid (CID 78322377) is (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoic acid is C/C(=C\C(=O)O)c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1.
What is the InChIKey of (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoic acid?
The InChIKey is RTAIPQHYTUMJNG-WYMLVPIESA-N. The full InChI is InChI=1S/C24H18O5S/c1-14(12-22(27)28)15-4-9-19(10-5-15)29-23-20-11-8-18(26)13-21(20)30-24(23)16-2-6-17(25)7-3-16/h2-13,25-26H,1H3,(H,27,28)/b14-12+.
What are the key properties of (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoic acid?
(E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoic acid has a molecular weight of 418.47 g/mol, XLogP of 6.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]but-2-enoic acid is sourced from PubChem (CID 78322377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).