3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol

C22H21F3O2S — CID 85473365

IUPAC3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol
SMILESCCc1ccc(-c2cc(F)sc2COc2c(F)cc(CCCO)cc2F)cc1
InChIInChI=1S/C22H21F3O2S/c1-2-14-5-7-16(8-6-14)17-12-21(25)28-20(17)13-27-22-18(23)10-15(4-3-9-26)11-19(22)24/h5-8,10-12,26H,2-4,9,13H2,1H3
InChIKeySCZLROZOIRYVHF-UHFFFAOYSA-N
MW406.47 g/mol
LogP5.90
Rot. Bonds8

About 3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol

3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol (PubChem CID 85473365) has the molecular formula C22H21F3O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol
PubChem CID85473365
Molecular FormulaC22H21F3O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Name3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol
SMILESCCc1ccc(-c2cc(F)sc2COc2c(F)cc(CCCO)cc2F)cc1
InChIInChI=1S/C22H21F3O2S/c1-2-14-5-7-16(8-6-14)17-12-21(25)28-20(17)13-27-22-18(23)10-15(4-3-9-26)11-19(22)24/h5-8,10-12,26H,2-4,9,13H2,1H3
InChIKeySCZLROZOIRYVHF-UHFFFAOYSA-N
XLogP5.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.47
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol?
The IUPAC name of 3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol (CID 85473365) is 3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol.
What is the SMILES notation for 3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol?
The canonical SMILES for 3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol is CCc1ccc(-c2cc(F)sc2COc2c(F)cc(CCCO)cc2F)cc1.
What is the InChIKey of 3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol?
The InChIKey is SCZLROZOIRYVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3O2S/c1-2-14-5-7-16(8-6-14)17-12-21(25)28-20(17)13-27-22-18(23)10-15(4-3-9-26)11-19(22)24/h5-8,10-12,26H,2-4,9,13H2,1H3.
What are the key properties of 3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol?
3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol has a molecular weight of 406.47 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol is sourced from PubChem (CID 85473365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).