4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(3,4,5-trimethoxyphenyl)phenol

C36H30O4S — CID 10578755

IUPAC4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(3,4,5-trimethoxyphenyl)phenol
SMILESCOc1cc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)ccc2O)cc(OC)c1OC
InChIInChI=1S/C36H30O4S/c1-38-31-21-27(22-32(39-2)36(31)40-3)29-20-26(17-18-30(29)37)24-13-15-25(16-14-24)35-28-11-7-8-12-33(28)41-34(35)19-23-9-5-4-6-10-23/h4-18,20-22,37H,19H2,1-3H3
InChIKeyQYHGWSLVKKBLCG-UHFFFAOYSA-N
MW558.70 g/mol
LogP9.22
Rot. Bonds8

About 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(3,4,5-trimethoxyphenyl)phenol

4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(3,4,5-trimethoxyphenyl)phenol (PubChem CID 10578755) has the molecular formula C36H30O4S and a molecular weight of 558.70 g/mol. Its IUPAC name is 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(3,4,5-trimethoxyphenyl)phenol.

Molecular Properties

Compound Name4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(3,4,5-trimethoxyphenyl)phenol
PubChem CID10578755
Molecular FormulaC36H30O4S
Molecular Weight558.70 g/mol
Exact Mass558.19
IUPAC Name4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(3,4,5-trimethoxyphenyl)phenol
SMILESCOc1cc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)ccc2O)cc(OC)c1OC
InChIInChI=1S/C36H30O4S/c1-38-31-21-27(22-32(39-2)36(31)40-3)29-20-26(17-18-30(29)37)24-13-15-25(16-14-24)35-28-11-7-8-12-33(28)41-34(35)19-23-9-5-4-6-10-23/h4-18,20-22,37H,19H2,1-3H3
InChIKeyQYHGWSLVKKBLCG-UHFFFAOYSA-N
XLogP9.22
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-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-[4-[4-(2-benzyl-1-benzothiophen-3-yl)-3-bromophenyl]-2-(3,4-dimethoxyphenyl)phenoxy]acetic acid
CID 70201523
2-benzyl-3-(2-benzyl-1-benzothiophen-3-yl)-1-benzothiophene
CID 23525983
1-(3,4,5-trimethoxyphenyl)naphthalen-2-ol
CID 102188168
methyl (2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 54440153
(3-phenyl-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 50907273
(2S)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-phenylbutanoic acid
CID 10747376
[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]methanamine
CID 134865631
2-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-3-sulfonyl chloride
CID 22998421
5-[2-(3,4,5-trimethoxyphenyl)-1-benzothiophen-3-yl]pyrimidine
CID 154723415

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(3,4,5-trimethoxyphenyl)phenol?
The IUPAC name of 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(3,4,5-trimethoxyphenyl)phenol (CID 10578755) is 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(3,4,5-trimethoxyphenyl)phenol.
What is the SMILES notation for 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(3,4,5-trimethoxyphenyl)phenol?
The canonical SMILES for 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(3,4,5-trimethoxyphenyl)phenol is COc1cc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)ccc2O)cc(OC)c1OC.
What is the InChIKey of 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(3,4,5-trimethoxyphenyl)phenol?
The InChIKey is QYHGWSLVKKBLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30O4S/c1-38-31-21-27(22-32(39-2)36(31)40-3)29-20-26(17-18-30(29)37)24-13-15-25(16-14-24)35-28-11-7-8-12-33(28)41-34(35)19-23-9-5-4-6-10-23/h4-18,20-22,37H,19H2,1-3H3.
What are the key properties of 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(3,4,5-trimethoxyphenyl)phenol?
4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(3,4,5-trimethoxyphenyl)phenol has a molecular weight of 558.70 g/mol, XLogP of 9.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2-(3,4,5-trimethoxyphenyl)phenol is sourced from PubChem (CID 10578755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).