4-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-2,3-dihydroinden-1-one

C17H18O4S — CID 109415621

IUPAC4-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-2,3-dihydroinden-1-one
SMILESO=C1CCc2c(OCC(O)COCc3cccs3)cccc21
InChIInChI=1S/C17H18O4S/c18-12(9-20-11-13-3-2-8-22-13)10-21-17-5-1-4-14-15(17)6-7-16(14)19/h1-5,8,12,18H,6-7,9-11H2
InChIKeyIFFHHHOKNMRTDO-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.83
Rot. Bonds7

About 4-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-2,3-dihydroinden-1-one

4-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-2,3-dihydroinden-1-one (PubChem CID 109415621) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-2,3-dihydroinden-1-one
PubChem CID109415621
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name4-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-2,3-dihydroinden-1-one
SMILESO=C1CCc2c(OCC(O)COCc3cccs3)cccc21
InChIInChI=1S/C17H18O4S/c18-12(9-20-11-13-3-2-8-22-13)10-21-17-5-1-4-14-15(17)6-7-16(14)19/h1-5,8,12,18H,6-7,9-11H2
InChIKeyIFFHHHOKNMRTDO-UHFFFAOYSA-N
XLogP2.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-nitrophenoxy)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 109412942
4-(2-hydroxy-2-phenylethoxy)-2,3-dihydroinden-1-one
CID 63091023
1-(4-chlorophenoxy)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 109412716
4-(2-methylbutoxy)-2,3-dihydroinden-1-one
CID 63091746
(2S)-1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 2381133
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-[(1-oxo-2,3-dihydroinden-4-yl)oxy]acetamide
CID 78902741
3-chloro-4-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]benzonitrile
CID 97243421
5-[2-hydroxy-3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)propoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 117068983
3-[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]benzamide
CID 107811165
5-(2,2-difluoroethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 65455954
4-(2-chloroprop-2-enoxy)-2,3-dihydroinden-1-one
CID 60705449
7-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-4-methylchromen-2-one
CID 109413306

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-2,3-dihydroinden-1-one?
The IUPAC name of 4-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-2,3-dihydroinden-1-one (CID 109415621) is 4-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-2,3-dihydroinden-1-one?
The canonical SMILES for 4-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-2,3-dihydroinden-1-one is O=C1CCc2c(OCC(O)COCc3cccs3)cccc21.
What is the InChIKey of 4-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-2,3-dihydroinden-1-one?
The InChIKey is IFFHHHOKNMRTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c18-12(9-20-11-13-3-2-8-22-13)10-21-17-5-1-4-14-15(17)6-7-16(14)19/h1-5,8,12,18H,6-7,9-11H2.
What are the key properties of 4-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-2,3-dihydroinden-1-one?
4-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-2,3-dihydroinden-1-one has a molecular weight of 318.39 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-2,3-dihydroinden-1-one is sourced from PubChem (CID 109415621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).