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

C26H24O4S — CID 90372211

IUPAC3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid
SMILESCC(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C26H24O4S/c1-16(2)20-5-3-4-6-21(20)26-25(22-13-10-18(27)15-23(22)31-26)30-19-11-7-17(8-12-19)9-14-24(28)29/h3-8,10-13,15-16,27H,9,14H2,1-2H3,(H,28,29)
InChIKeyMKRCBSNFPAOKKD-UHFFFAOYSA-N
MW432.54 g/mol
LogP7.21
Rot. Bonds7

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

3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid (PubChem CID 90372211) has the molecular formula C26H24O4S and a molecular weight of 432.54 g/mol. Its IUPAC name is 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid
PubChem CID90372211
Molecular FormulaC26H24O4S
Molecular Weight432.54 g/mol
Exact Mass432.14
IUPAC Name3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid
SMILESCC(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C26H24O4S/c1-16(2)20-5-3-4-6-21(20)26-25(22-13-10-18(27)15-23(22)31-26)30-19-11-7-17(8-12-19)9-14-24(28)29/h3-8,10-13,15-16,27H,9,14H2,1-2H3,(H,28,29)
InChIKeyMKRCBSNFPAOKKD-UHFFFAOYSA-N
XLogP7.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 77105904
2-[2-(1-hydroxyethyl)phenyl]-3-phenoxy-1-benzothiophen-6-ol
CID 141409055
(E)-4-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]but-3-en-2-one
CID 90372224
2-morpholin-4-ylethyl 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 123601671
3-[4-[(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol
CID 90372231
(E)-3-[4-[[2-[2-(1-fluoro-2-methylprop-2-enyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 134288096
3-[4-[[6-(2-amino-3-methylbutanoyl)oxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 123262733
(E)-3-[4-[[2-[2-(fluoromethoxy)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 118585686
(E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoic acid
CID 90372172
3-[4-[2-(3-hydroxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoic acid
CID 70014460
6-methoxy-2-[2-(methoxymethyl)phenyl]-3-phenoxy-1-benzothiophene
CID 141409047
3-[4-[(4-phenoxyphenyl)methyl]phenyl]propanoic acid
CID 11659982

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid (CID 90372211) is 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid is CC(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid?
The InChIKey is MKRCBSNFPAOKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O4S/c1-16(2)20-5-3-4-6-21(20)26-25(22-13-10-18(27)15-23(22)31-26)30-19-11-7-17(8-12-19)9-14-24(28)29/h3-8,10-13,15-16,27H,9,14H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid?
3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid has a molecular weight of 432.54 g/mol, XLogP of 7.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]propanoic acid is sourced from PubChem (CID 90372211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).