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

C23H18O5S — CID 78322379

IUPAC3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C23H18O5S/c24-16-6-4-15(5-7-16)23-22(19-11-8-17(25)13-20(19)29-23)28-18-9-1-14(2-10-18)3-12-21(26)27/h1-2,4-11,13,24-25H,3,12H2,(H,26,27)
InChIKeyNBMKTCICIYWVMJ-UHFFFAOYSA-N
MW406.46 g/mol
LogP5.79
Rot. Bonds6

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

3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid (PubChem CID 78322379) has the molecular formula C23H18O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid
PubChem CID78322379
Molecular FormulaC23H18O5S
Molecular Weight406.46 g/mol
Exact Mass406.09
IUPAC Name3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C23H18O5S/c24-16-6-4-15(5-7-16)23-22(19-11-8-17(25)13-20(19)29-23)28-18-9-1-14(2-10-18)3-12-21(26)27/h1-2,4-11,13,24-25H,3,12H2,(H,26,27)
InChIKeyNBMKTCICIYWVMJ-UHFFFAOYSA-N
XLogP5.79
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid (CID 78322379) is 3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid is O=C(O)CCc1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1.
What is the InChIKey of 3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid?
The InChIKey is NBMKTCICIYWVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O5S/c24-16-6-4-15(5-7-16)23-22(19-11-8-17(25)13-20(19)29-23)28-18-9-1-14(2-10-18)3-12-21(26)27/h1-2,4-11,13,24-25H,3,12H2,(H,26,27).
What are the key properties of 3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid?
3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid has a molecular weight of 406.46 g/mol, XLogP of 5.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid is sourced from PubChem (CID 78322379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).