3-[4-[[5,7-difluoro-6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

C23H14F2O5S — CID 123429688

IUPAC3-[4-[[5,7-difluoro-6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Oc2c(-c3ccc(O)cc3)sc3c(F)c(O)c(F)cc23)cc1
InChIInChI=1S/C23H14F2O5S/c24-17-11-16-21(30-15-8-1-12(2-9-15)3-10-18(27)28)22(13-4-6-14(26)7-5-13)31-23(16)19(25)20(17)29/h1-11,26,29H,(H,27,28)
InChIKeyIKUJXLNDVKDBSY-UHFFFAOYSA-N
MW440.42 g/mol
LogP6.15
Rot. Bonds5

About 3-[4-[[5,7-difluoro-6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

3-[4-[[5,7-difluoro-6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 123429688) has the molecular formula C23H14F2O5S and a molecular weight of 440.42 g/mol. Its IUPAC name is 3-[4-[[5,7-difluoro-6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[5,7-difluoro-6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID123429688
Molecular FormulaC23H14F2O5S
Molecular Weight440.42 g/mol
Exact Mass440.05
IUPAC Name3-[4-[[5,7-difluoro-6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Oc2c(-c3ccc(O)cc3)sc3c(F)c(O)c(F)cc23)cc1
InChIInChI=1S/C23H14F2O5S/c24-17-11-16-21(30-15-8-1-12(2-9-15)3-10-18(27)28)22(13-4-6-14(26)7-5-13)31-23(16)19(25)20(17)29/h1-11,26,29H,(H,27,28)
InChIKeyIKUJXLNDVKDBSY-UHFFFAOYSA-N
XLogP6.15
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 56.15
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 3-[4-[[5,7-difluoro-6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[5,7-difluoro-6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 123429688) is 3-[4-[[5,7-difluoro-6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[5,7-difluoro-6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[5,7-difluoro-6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(Oc2c(-c3ccc(O)cc3)sc3c(F)c(O)c(F)cc23)cc1.
What is the InChIKey of 3-[4-[[5,7-difluoro-6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is IKUJXLNDVKDBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F2O5S/c24-17-11-16-21(30-15-8-1-12(2-9-15)3-10-18(27)28)22(13-4-6-14(26)7-5-13)31-23(16)19(25)20(17)29/h1-11,26,29H,(H,27,28).
What are the key properties of 3-[4-[[5,7-difluoro-6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
3-[4-[[5,7-difluoro-6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 440.42 g/mol, XLogP of 6.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5,7-difluoro-6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123429688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).