4-[[6-methyl-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol

C22H18O2S — CID 59943699

IUPAC4-[[6-methyl-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol
SMILESCc1ccc(-c2sc3cc(C)ccc3c2Oc2ccc(O)cc2)cc1
InChIInChI=1S/C22H18O2S/c1-14-3-6-16(7-4-14)22-21(24-18-10-8-17(23)9-11-18)19-12-5-15(2)13-20(19)25-22/h3-13,23H,1-2H3
InChIKeyAEQDQHVXRBTROK-UHFFFAOYSA-N
MW346.45 g/mol
LogP6.68
Rot. Bonds3

About 4-[[6-methyl-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol

4-[[6-methyl-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol (PubChem CID 59943699) has the molecular formula C22H18O2S and a molecular weight of 346.45 g/mol. Its IUPAC name is 4-[[6-methyl-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol.

Molecular Properties

Compound Name4-[[6-methyl-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol
PubChem CID59943699
Molecular FormulaC22H18O2S
Molecular Weight346.45 g/mol
Exact Mass346.10
IUPAC Name4-[[6-methyl-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol
SMILESCc1ccc(-c2sc3cc(C)ccc3c2Oc2ccc(O)cc2)cc1
InChIInChI=1S/C22H18O2S/c1-14-3-6-16(7-4-14)22-21(24-18-10-8-17(23)9-11-18)19-12-5-15(2)13-20(19)25-22/h3-13,23H,1-2H3
InChIKeyAEQDQHVXRBTROK-UHFFFAOYSA-N
XLogP6.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.45
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253271
2-(4-methoxyphenyl)-3-(4-prop-2-enylphenoxy)-1-benzothiophen-6-ol
CID 141409052
2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]acetaldehyde
CID 135278449
4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253223
3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
CID 86730652
2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxysulfanyl)phenoxy]-1-benzothiophen-6-ol;hydrochloride
CID 21253234
methyl 3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoate
CID 154041550
methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 78324256
1-[4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]piperidine-4-carbaldehyde
CID 159940416
3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
CID 56961799
[4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite
CID 142407796
2-(4-hydroxyphenyl)-3-[4-(2-piperidin-2-ylethoxy)phenoxy]-1-benzothiophen-6-ol;hydrochloride
CID 70150776

Frequently Asked Questions

What is the IUPAC name of 4-[[6-methyl-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol?
The IUPAC name of 4-[[6-methyl-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol (CID 59943699) is 4-[[6-methyl-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol.
What is the SMILES notation for 4-[[6-methyl-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol?
The canonical SMILES for 4-[[6-methyl-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol is Cc1ccc(-c2sc3cc(C)ccc3c2Oc2ccc(O)cc2)cc1.
What is the InChIKey of 4-[[6-methyl-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol?
The InChIKey is AEQDQHVXRBTROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O2S/c1-14-3-6-16(7-4-14)22-21(24-18-10-8-17(23)9-11-18)19-12-5-15(2)13-20(19)25-22/h3-13,23H,1-2H3.
What are the key properties of 4-[[6-methyl-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol?
4-[[6-methyl-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol has a molecular weight of 346.45 g/mol, XLogP of 6.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-methyl-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol is sourced from PubChem (CID 59943699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).