4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-3-methoxy-6-(4-methoxyphenyl)-2-phenylphenol

C41H32O3S — CID 90743004

IUPAC4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-3-methoxy-6-(4-methoxyphenyl)-2-phenylphenol
SMILESCOc1ccc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)c(OC)c(-c3ccccc3)c2O)cc1
InChIInChI=1S/C41H32O3S/c1-43-32-23-21-28(22-24-32)34-26-35(41(44-2)39(40(34)42)30-13-7-4-8-14-30)29-17-19-31(20-18-29)38-33-15-9-10-16-36(33)45-37(38)25-27-11-5-3-6-12-27/h3-24,26,42H,25H2,1-2H3
InChIKeyHUFVGYOFVSJOQA-UHFFFAOYSA-N
MW604.77 g/mol
LogP10.88
Rot. Bonds8

About 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-3-methoxy-6-(4-methoxyphenyl)-2-phenylphenol

4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-3-methoxy-6-(4-methoxyphenyl)-2-phenylphenol (PubChem CID 90743004) has the molecular formula C41H32O3S and a molecular weight of 604.77 g/mol. Its IUPAC name is 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-3-methoxy-6-(4-methoxyphenyl)-2-phenylphenol.

Molecular Properties

Compound Name4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-3-methoxy-6-(4-methoxyphenyl)-2-phenylphenol
PubChem CID90743004
Molecular FormulaC41H32O3S
Molecular Weight604.77 g/mol
Exact Mass604.21
IUPAC Name4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-3-methoxy-6-(4-methoxyphenyl)-2-phenylphenol
SMILESCOc1ccc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)c(OC)c(-c3ccccc3)c2O)cc1
InChIInChI=1S/C41H32O3S/c1-43-32-23-21-28(22-24-32)34-26-35(41(44-2)39(40(34)42)30-13-7-4-8-14-30)29-17-19-31(20-18-29)38-33-15-9-10-16-36(33)45-37(38)25-27-11-5-3-6-12-27/h3-24,26,42H,25H2,1-2H3
InChIKeyHUFVGYOFVSJOQA-UHFFFAOYSA-N
XLogP10.88
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.77
LogP ≤ 510.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(4-methoxyphenyl)phenol
CID 10553388
4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(3,4,5-trimethoxyphenyl)phenol
CID 10578755
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
3,4-dimethoxy-2-(4-methoxyphenyl)-5-phenylphenol
CID 139590135
2-(4-methoxyphenyl)-3-(4-methylphenyl)-1-benzothiophene
CID 102299533
3-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophene
CID 71608240
methyl (2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 54440153
(2R)-2-[4-[4-[2-[(2,4-dihydroxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid
CID 10698324
17,35-bis(4-methoxyphenyl)-7,25-dithianonacyclo[19.15.0.03,19.04,16.06,14.08,13.022,34.024,32.026,31]hexatriaconta-1,3,5,8,10,12,14,16,18,20,22(34),23,26,28,30,32,35-heptadecaene
CID 89417541
4-methoxy-2,5-diphenylbenzene-1,3-diol
CID 53244203
2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)-3-bromophenyl]-2-(3,4-dimethoxyphenyl)phenoxy]acetic acid
CID 70201523

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-3-methoxy-6-(4-methoxyphenyl)-2-phenylphenol?
The IUPAC name of 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-3-methoxy-6-(4-methoxyphenyl)-2-phenylphenol (CID 90743004) is 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-3-methoxy-6-(4-methoxyphenyl)-2-phenylphenol.
What is the SMILES notation for 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-3-methoxy-6-(4-methoxyphenyl)-2-phenylphenol?
The canonical SMILES for 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-3-methoxy-6-(4-methoxyphenyl)-2-phenylphenol is COc1ccc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)c(OC)c(-c3ccccc3)c2O)cc1.
What is the InChIKey of 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-3-methoxy-6-(4-methoxyphenyl)-2-phenylphenol?
The InChIKey is HUFVGYOFVSJOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32O3S/c1-43-32-23-21-28(22-24-32)34-26-35(41(44-2)39(40(34)42)30-13-7-4-8-14-30)29-17-19-31(20-18-29)38-33-15-9-10-16-36(33)45-37(38)25-27-11-5-3-6-12-27/h3-24,26,42H,25H2,1-2H3.
What are the key properties of 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-3-methoxy-6-(4-methoxyphenyl)-2-phenylphenol?
4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-3-methoxy-6-(4-methoxyphenyl)-2-phenylphenol has a molecular weight of 604.77 g/mol, XLogP of 10.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-3-methoxy-6-(4-methoxyphenyl)-2-phenylphenol is sourced from PubChem (CID 90743004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).