[4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite

C21H14FIO3S — CID 142407796

IUPAC[4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite
SMILESCOc1ccc2c(Oc3ccc(OI)cc3)c(-c3ccc(F)cc3)sc2c1
InChIInChI=1S/C21H14FIO3S/c1-24-17-10-11-18-19(12-17)27-21(13-2-4-14(22)5-3-13)20(18)25-15-6-8-16(26-23)9-7-15/h2-12H,1H3
InChIKeyDBJMGABWZLMNHV-UHFFFAOYSA-N
MW492.31 g/mol
LogP7.24
Rot. Bonds5

About [4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite

[4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite (PubChem CID 142407796) has the molecular formula C21H14FIO3S and a molecular weight of 492.31 g/mol. Its IUPAC name is [4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite.

Molecular Properties

Compound Name[4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite
PubChem CID142407796
Molecular FormulaC21H14FIO3S
Molecular Weight492.31 g/mol
Exact Mass491.97
IUPAC Name[4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite
SMILESCOc1ccc2c(Oc3ccc(OI)cc3)c(-c3ccc(F)cc3)sc2c1
InChIInChI=1S/C21H14FIO3S/c1-24-17-10-11-18-19(12-17)27-21(13-2-4-14(22)5-3-13)20(18)25-15-6-8-16(26-23)9-7-15/h2-12H,1H3
InChIKeyDBJMGABWZLMNHV-UHFFFAOYSA-N
XLogP7.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.31
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
CID 86730652
3-(4-fluorophenyl)-6-methoxy-2-(4-methoxyphenoxy)-1-benzothiophene
CID 90111334
2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]acetaldehyde
CID 135278449
3-iodo-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
CID 11326918
methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 78324256
4-[[3-(4-fluorophenyl)-6-methoxy-1-benzothiophen-2-yl]oxy]phenol
CID 74222431
[5-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]methanol
CID 86730671
4-[[6-methyl-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol
CID 59943699
1-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]sulfanyloxyethyl]pyrrolidine
CID 21253265
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
4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253223

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite?
The IUPAC name of [4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite (CID 142407796) is [4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite.
What is the SMILES notation for [4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite?
The canonical SMILES for [4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite is COc1ccc2c(Oc3ccc(OI)cc3)c(-c3ccc(F)cc3)sc2c1.
What is the InChIKey of [4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite?
The InChIKey is DBJMGABWZLMNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FIO3S/c1-24-17-10-11-18-19(12-17)27-21(13-2-4-14(22)5-3-13)20(18)25-15-6-8-16(26-23)9-7-15/h2-12H,1H3.
What are the key properties of [4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite?
[4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite has a molecular weight of 492.31 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl] hypoiodite is sourced from PubChem (CID 142407796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).