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

C27H20OS — CID 10548559

IUPAC4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]phenol
SMILESOc1ccc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1
InChIInChI=1S/C27H20OS/c28-23-16-14-21(15-17-23)20-10-12-22(13-11-20)27-24-8-4-5-9-25(24)29-26(27)18-19-6-2-1-3-7-19/h1-17,28H,18H2
InChIKeyFWDISGXFMNTVLN-UHFFFAOYSA-N
MW392.52 g/mol
LogP7.53
Rot. Bonds4

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

4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]phenol (PubChem CID 10548559) has the molecular formula C27H20OS and a molecular weight of 392.52 g/mol. Its IUPAC name is 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]phenol.

Molecular Properties

Compound Name4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]phenol
PubChem CID10548559
Molecular FormulaC27H20OS
Molecular Weight392.52 g/mol
Exact Mass392.12
IUPAC Name4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]phenol
SMILESOc1ccc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1
InChIInChI=1S/C27H20OS/c28-23-16-14-21(15-17-23)20-10-12-22(13-11-20)27-24-8-4-5-9-25(24)29-26(27)18-19-6-2-1-3-7-19/h1-17,28H,18H2
InChIKeyFWDISGXFMNTVLN-UHFFFAOYSA-N
XLogP7.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]phenol?
The IUPAC name of 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]phenol (CID 10548559) is 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]phenol.
What is the SMILES notation for 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]phenol?
The canonical SMILES for 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]phenol is Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1.
What is the InChIKey of 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]phenol?
The InChIKey is FWDISGXFMNTVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20OS/c28-23-16-14-21(15-17-23)20-10-12-22(13-11-20)27-24-8-4-5-9-25(24)29-26(27)18-19-6-2-1-3-7-19/h1-17,28H,18H2.
What are the key properties of 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]phenol?
4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]phenol has a molecular weight of 392.52 g/mol, XLogP of 7.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]phenol is sourced from PubChem (CID 10548559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).