4-[1-(4-hydroxy-3-phenylphenyl)-1-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)ethyl]-2-phenylphenol

C35H30O2S — CID 155358182

IUPAC4-[1-(4-hydroxy-3-phenylphenyl)-1-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)ethyl]-2-phenylphenol
SMILESCC1c2ccccc2SC1C(C)(c1ccc(O)c(-c2ccccc2)c1)c1ccc(O)c(-c2ccccc2)c1
InChIInChI=1S/C35H30O2S/c1-23-28-15-9-10-16-33(28)38-34(23)35(2,26-17-19-31(36)29(21-26)24-11-5-3-6-12-24)27-18-20-32(37)30(22-27)25-13-7-4-8-14-25/h3-23,34,36-37H,1-2H3
InChIKeyMRGONXAEIVQKOY-UHFFFAOYSA-N
MW514.69 g/mol
LogP9.02
Rot. Bonds5

About 4-[1-(4-hydroxy-3-phenylphenyl)-1-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)ethyl]-2-phenylphenol

4-[1-(4-hydroxy-3-phenylphenyl)-1-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)ethyl]-2-phenylphenol (PubChem CID 155358182) has the molecular formula C35H30O2S and a molecular weight of 514.69 g/mol. Its IUPAC name is 4-[1-(4-hydroxy-3-phenylphenyl)-1-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)ethyl]-2-phenylphenol.

Molecular Properties

Compound Name4-[1-(4-hydroxy-3-phenylphenyl)-1-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)ethyl]-2-phenylphenol
PubChem CID155358182
Molecular FormulaC35H30O2S
Molecular Weight514.69 g/mol
Exact Mass514.20
IUPAC Name4-[1-(4-hydroxy-3-phenylphenyl)-1-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)ethyl]-2-phenylphenol
SMILESCC1c2ccccc2SC1C(C)(c1ccc(O)c(-c2ccccc2)c1)c1ccc(O)c(-c2ccccc2)c1
InChIInChI=1S/C35H30O2S/c1-23-28-15-9-10-16-33(28)38-34(23)35(2,26-17-19-31(36)29(21-26)24-11-5-3-6-12-24)27-18-20-32(37)30(22-27)25-13-7-4-8-14-25/h3-23,34,36-37H,1-2H3
InChIKeyMRGONXAEIVQKOY-UHFFFAOYSA-N
XLogP9.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-hydroxy-3-phenylphenyl)-1-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)ethyl]-2-phenylphenol?
The IUPAC name of 4-[1-(4-hydroxy-3-phenylphenyl)-1-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)ethyl]-2-phenylphenol (CID 155358182) is 4-[1-(4-hydroxy-3-phenylphenyl)-1-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)ethyl]-2-phenylphenol.
What is the SMILES notation for 4-[1-(4-hydroxy-3-phenylphenyl)-1-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)ethyl]-2-phenylphenol?
The canonical SMILES for 4-[1-(4-hydroxy-3-phenylphenyl)-1-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)ethyl]-2-phenylphenol is CC1c2ccccc2SC1C(C)(c1ccc(O)c(-c2ccccc2)c1)c1ccc(O)c(-c2ccccc2)c1.
What is the InChIKey of 4-[1-(4-hydroxy-3-phenylphenyl)-1-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)ethyl]-2-phenylphenol?
The InChIKey is MRGONXAEIVQKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30O2S/c1-23-28-15-9-10-16-33(28)38-34(23)35(2,26-17-19-31(36)29(21-26)24-11-5-3-6-12-24)27-18-20-32(37)30(22-27)25-13-7-4-8-14-25/h3-23,34,36-37H,1-2H3.
What are the key properties of 4-[1-(4-hydroxy-3-phenylphenyl)-1-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)ethyl]-2-phenylphenol?
4-[1-(4-hydroxy-3-phenylphenyl)-1-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)ethyl]-2-phenylphenol has a molecular weight of 514.69 g/mol, XLogP of 9.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-hydroxy-3-phenylphenyl)-1-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)ethyl]-2-phenylphenol is sourced from PubChem (CID 155358182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).