4-[[6-(phenoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol

C29H21F3O3S — CID 167181173

IUPAC4-[[6-(phenoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol
SMILESOc1ccc(Cc2c(-c3ccc(OC(F)(F)F)cc3)sc3cc(COc4ccccc4)ccc23)cc1
InChIInChI=1S/C29H21F3O3S/c30-29(31,32)35-24-13-9-21(10-14-24)28-26(16-19-6-11-22(33)12-7-19)25-15-8-20(17-27(25)36-28)18-34-23-4-2-1-3-5-23/h1-15,17,33H,16,18H2
InChIKeyDMWBBSDHWHCHPV-UHFFFAOYSA-N
MW506.55 g/mol
LogP8.34
Rot. Bonds7

About 4-[[6-(phenoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol

4-[[6-(phenoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol (PubChem CID 167181173) has the molecular formula C29H21F3O3S and a molecular weight of 506.55 g/mol. Its IUPAC name is 4-[[6-(phenoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[6-(phenoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol
PubChem CID167181173
Molecular FormulaC29H21F3O3S
Molecular Weight506.55 g/mol
Exact Mass506.12
IUPAC Name4-[[6-(phenoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol
SMILESOc1ccc(Cc2c(-c3ccc(OC(F)(F)F)cc3)sc3cc(COc4ccccc4)ccc23)cc1
InChIInChI=1S/C29H21F3O3S/c30-29(31,32)35-24-13-9-21(10-14-24)28-26(16-19-6-11-22(33)12-7-19)25-15-8-20(17-27(25)36-28)18-34-23-4-2-1-3-5-23/h1-15,17,33H,16,18H2
InChIKeyDMWBBSDHWHCHPV-UHFFFAOYSA-N
XLogP8.34
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 15289231
3-[[4-[3-(3-azaspiro[5.5]undecan-3-yl)propoxy]phenyl]methyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 101038137
2-phenylmethoxy-4-[4-(trifluoromethoxy)phenyl]aniline
CID 171921767
2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 70256018
1-methyl-4-[[3-(trifluoromethoxy)phenyl]methoxy]benzene
CID 143173489
[4-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methanol
CID 115969593
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1-benzothiophen-6-ol
CID 20673334
4-hydroxy-1-methyl-3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]quinolin-2-one
CID 54696598
1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine
CID 1635
5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 21182683
oxalic acid;3-[[4-[(1R,2R)-2-piperidin-1-ylcyclopentyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 158068805
2-[[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 67458560

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(phenoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol?
The IUPAC name of 4-[[6-(phenoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol (CID 167181173) is 4-[[6-(phenoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[6-(phenoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol?
The canonical SMILES for 4-[[6-(phenoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol is Oc1ccc(Cc2c(-c3ccc(OC(F)(F)F)cc3)sc3cc(COc4ccccc4)ccc23)cc1.
What is the InChIKey of 4-[[6-(phenoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol?
The InChIKey is DMWBBSDHWHCHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3O3S/c30-29(31,32)35-24-13-9-21(10-14-24)28-26(16-19-6-11-22(33)12-7-19)25-15-8-20(17-27(25)36-28)18-34-23-4-2-1-3-5-23/h1-15,17,33H,16,18H2.
What are the key properties of 4-[[6-(phenoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol?
4-[[6-(phenoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol has a molecular weight of 506.55 g/mol, XLogP of 8.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(phenoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol is sourced from PubChem (CID 167181173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).