4-[[3-[4-(4-hydroxyphenyl)phenyl]-1-benzothiophen-2-yl]methyl]phenol

C27H20O2S — CID 10645149

IUPAC4-[[3-[4-(4-hydroxyphenyl)phenyl]-1-benzothiophen-2-yl]methyl]phenol
SMILESOc1ccc(Cc2sc3ccccc3c2-c2ccc(-c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C27H20O2S/c28-22-13-5-18(6-14-22)17-26-27(24-3-1-2-4-25(24)30-26)21-9-7-19(8-10-21)20-11-15-23(29)16-12-20/h1-16,28-29H,17H2
InChIKeyFQGOQOUGBYYZLV-UHFFFAOYSA-N
MW408.52 g/mol
LogP7.24
Rot. Bonds4

About 4-[[3-[4-(4-hydroxyphenyl)phenyl]-1-benzothiophen-2-yl]methyl]phenol

4-[[3-[4-(4-hydroxyphenyl)phenyl]-1-benzothiophen-2-yl]methyl]phenol (PubChem CID 10645149) has the molecular formula C27H20O2S and a molecular weight of 408.52 g/mol. Its IUPAC name is 4-[[3-[4-(4-hydroxyphenyl)phenyl]-1-benzothiophen-2-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[3-[4-(4-hydroxyphenyl)phenyl]-1-benzothiophen-2-yl]methyl]phenol
PubChem CID10645149
Molecular FormulaC27H20O2S
Molecular Weight408.52 g/mol
Exact Mass408.12
IUPAC Name4-[[3-[4-(4-hydroxyphenyl)phenyl]-1-benzothiophen-2-yl]methyl]phenol
SMILESOc1ccc(Cc2sc3ccccc3c2-c2ccc(-c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C27H20O2S/c28-22-13-5-18(6-14-22)17-26-27(24-3-1-2-4-25(24)30-26)21-9-7-19(8-10-21)20-11-15-23(29)16-12-20/h1-16,28-29H,17H2
InChIKeyFQGOQOUGBYYZLV-UHFFFAOYSA-N
XLogP7.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(4-hydroxyphenyl)phenyl]-1-benzothiophen-2-yl]methyl]phenol?
The IUPAC name of 4-[[3-[4-(4-hydroxyphenyl)phenyl]-1-benzothiophen-2-yl]methyl]phenol (CID 10645149) is 4-[[3-[4-(4-hydroxyphenyl)phenyl]-1-benzothiophen-2-yl]methyl]phenol.
What is the SMILES notation for 4-[[3-[4-(4-hydroxyphenyl)phenyl]-1-benzothiophen-2-yl]methyl]phenol?
The canonical SMILES for 4-[[3-[4-(4-hydroxyphenyl)phenyl]-1-benzothiophen-2-yl]methyl]phenol is Oc1ccc(Cc2sc3ccccc3c2-c2ccc(-c3ccc(O)cc3)cc2)cc1.
What is the InChIKey of 4-[[3-[4-(4-hydroxyphenyl)phenyl]-1-benzothiophen-2-yl]methyl]phenol?
The InChIKey is FQGOQOUGBYYZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O2S/c28-22-13-5-18(6-14-22)17-26-27(24-3-1-2-4-25(24)30-26)21-9-7-19(8-10-21)20-11-15-23(29)16-12-20/h1-16,28-29H,17H2.
What are the key properties of 4-[[3-[4-(4-hydroxyphenyl)phenyl]-1-benzothiophen-2-yl]methyl]phenol?
4-[[3-[4-(4-hydroxyphenyl)phenyl]-1-benzothiophen-2-yl]methyl]phenol has a molecular weight of 408.52 g/mol, XLogP of 7.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(4-hydroxyphenyl)phenyl]-1-benzothiophen-2-yl]methyl]phenol is sourced from PubChem (CID 10645149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).