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

C34H26O2S — CID 10553388

IUPAC4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-methoxyphenyl)phenol
SMILESCOc1ccc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)ccc2O)cc1
InChIInChI=1S/C34H26O2S/c1-36-28-18-15-25(16-19-28)30-22-27(17-20-31(30)35)24-11-13-26(14-12-24)34-29-9-5-6-10-32(29)37-33(34)21-23-7-3-2-4-8-23/h2-20,22,35H,21H2,1H3
InChIKeyCZUXLCVGSMCULT-UHFFFAOYSA-N
MW498.65 g/mol
LogP9.21
Rot. Bonds6

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

4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-methoxyphenyl)phenol (PubChem CID 10553388) has the molecular formula C34H26O2S and a molecular weight of 498.65 g/mol. Its IUPAC name is 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-methoxyphenyl)phenol.

Molecular Properties

Compound Name4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-methoxyphenyl)phenol
PubChem CID10553388
Molecular FormulaC34H26O2S
Molecular Weight498.65 g/mol
Exact Mass498.17
IUPAC Name4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-methoxyphenyl)phenol
SMILESCOc1ccc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)ccc2O)cc1
InChIInChI=1S/C34H26O2S/c1-36-28-18-15-25(16-19-28)30-22-27(17-20-31(30)35)24-11-13-26(14-12-24)34-29-9-5-6-10-32(29)37-33(34)21-23-7-3-2-4-8-23/h2-20,22,35H,21H2,1H3
InChIKeyCZUXLCVGSMCULT-UHFFFAOYSA-N
XLogP9.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(3,4,5-trimethoxyphenyl)phenol
CID 10578755
4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-3-methoxy-6-(4-methoxyphenyl)-2-phenylphenol
CID 90743004
2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-ethoxyphenyl)phenoxy]acetic acid
CID 10555076
2-benzyl-3-(2-benzyl-1-benzothiophen-3-yl)-1-benzothiophene
CID 23525983
(2R)-2-[4-[4-[2-[(2,4-dihydroxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid
CID 10698324
2-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)thiophen-3-yl]phenol
CID 174522484
2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)-3-bromophenyl]-2-(3,4-dimethoxyphenyl)phenoxy]acetic acid
CID 70201523
methyl (2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 54440153
(2S)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-phenylbutanoic acid
CID 10747376
3-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene
CID 71608240
3,4-dimethoxy-2-(4-methoxyphenyl)-5-phenylphenol
CID 139590135
2-(4-methoxyphenyl)-3-(4-methylphenyl)-1-benzothiophene
CID 102299533

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-methoxyphenyl)phenol?
The IUPAC name of 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-methoxyphenyl)phenol (CID 10553388) is 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-methoxyphenyl)phenol.
What is the SMILES notation for 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-methoxyphenyl)phenol?
The canonical SMILES for 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-methoxyphenyl)phenol is COc1ccc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)ccc2O)cc1.
What is the InChIKey of 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-methoxyphenyl)phenol?
The InChIKey is CZUXLCVGSMCULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26O2S/c1-36-28-18-15-25(16-19-28)30-22-27(17-20-31(30)35)24-11-13-26(14-12-24)34-29-9-5-6-10-32(29)37-33(34)21-23-7-3-2-4-8-23/h2-20,22,35H,21H2,1H3.
What are the key properties of 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-methoxyphenyl)phenol?
4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-methoxyphenyl)phenol has a molecular weight of 498.65 g/mol, XLogP of 9.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-methoxyphenyl)phenol is sourced from PubChem (CID 10553388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).