2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol

C23H25FO2S — CID 143099697

IUPAC2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol
SMILESCCc1ccc(Cc2csc3ccc(C4CC(O)CC(CF)O4)cc23)cc1
InChIInChI=1S/C23H25FO2S/c1-2-15-3-5-16(6-4-15)9-18-14-27-23-8-7-17(10-21(18)23)22-12-19(25)11-20(13-24)26-22/h3-8,10,14,19-20,22,25H,2,9,11-13H2,1H3
InChIKeyHVJOMEUSPABUGN-UHFFFAOYSA-N
MW384.52 g/mol
LogP5.61
Rot. Bonds5

About 2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol

2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol (PubChem CID 143099697) has the molecular formula C23H25FO2S and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol.

Molecular Properties

Compound Name2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol
PubChem CID143099697
Molecular FormulaC23H25FO2S
Molecular Weight384.52 g/mol
Exact Mass384.16
IUPAC Name2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol
SMILESCCc1ccc(Cc2csc3ccc(C4CC(O)CC(CF)O4)cc23)cc1
InChIInChI=1S/C23H25FO2S/c1-2-15-3-5-16(6-4-15)9-18-14-27-23-8-7-17(10-21(18)23)22-12-19(25)11-20(13-24)26-22/h3-8,10,14,19-20,22,25H,2,9,11-13H2,1H3
InChIKeyHVJOMEUSPABUGN-UHFFFAOYSA-N
XLogP5.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(4-ethylphenyl)methyl]indol-6-yl]-6-(fluoromethyl)oxan-4-ol
CID 143099680
2-[(4-ethylphenyl)methyl]-6-hydroxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 77424379
2-[3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143739479
(2R,4R,6S)-2-[4-cyclopropyl-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143726154
2-[3-[(4-ethyl-3-fluorophenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143209493
(2R,4R,6S)-2-[4-cyclopropyl-3-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143726330
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 123569394
2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol
CID 155031705
2-[4-amino-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol
CID 90984963
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane
CID 143959113

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol?
The IUPAC name of 2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol (CID 143099697) is 2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol.
What is the SMILES notation for 2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol?
The canonical SMILES for 2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol is CCc1ccc(Cc2csc3ccc(C4CC(O)CC(CF)O4)cc23)cc1.
What is the InChIKey of 2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol?
The InChIKey is HVJOMEUSPABUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FO2S/c1-2-15-3-5-16(6-4-15)9-18-14-27-23-8-7-17(10-21(18)23)22-12-19(25)11-20(13-24)26-22/h3-8,10,14,19-20,22,25H,2,9,11-13H2,1H3.
What are the key properties of 2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol?
2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol has a molecular weight of 384.52 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-ethylphenyl)methyl]-1-benzothiophen-5-yl]-6-(fluoromethyl)oxan-4-ol is sourced from PubChem (CID 143099697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).