1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]-4-(3-methoxyphenyl)piperidin-4-ol

C25H33NO5 — CID 91132027

IUPAC1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]-4-(3-methoxyphenyl)piperidin-4-ol
SMILESCOc1cccc(C2(O)CCN(CC(O)COc3cccc4c3OC(C)(C)C4)CC2)c1
InChIInChI=1S/C25H33NO5/c1-24(2)15-18-6-4-9-22(23(18)31-24)30-17-20(27)16-26-12-10-25(28,11-13-26)19-7-5-8-21(14-19)29-3/h4-9,14,20,27-28H,10-13,15-17H2,1-3H3
InChIKeyUZBPBTXOCVBZGJ-UHFFFAOYSA-N
MW427.54 g/mol
LogP3.13
Rot. Bonds7

About 1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]-4-(3-methoxyphenyl)piperidin-4-ol

1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]-4-(3-methoxyphenyl)piperidin-4-ol (PubChem CID 91132027) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is 1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]-4-(3-methoxyphenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]-4-(3-methoxyphenyl)piperidin-4-ol
PubChem CID91132027
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]-4-(3-methoxyphenyl)piperidin-4-ol
SMILESCOc1cccc(C2(O)CCN(CC(O)COc3cccc4c3OC(C)(C)C4)CC2)c1
InChIInChI=1S/C25H33NO5/c1-24(2)15-18-6-4-9-22(23(18)31-24)30-17-20(27)16-26-12-10-25(28,11-13-26)19-7-5-8-21(14-19)29-3/h4-9,14,20,27-28H,10-13,15-17H2,1-3H3
InChIKeyUZBPBTXOCVBZGJ-UHFFFAOYSA-N
XLogP3.13
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]-4-(3-methoxyphenyl)piperidin-4-ol with MolForge

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Related Compounds

4-(1,3-benzodioxol-5-yl)-1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-ol
CID 150677346
3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1,2-diol
CID 82850589
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[di(propan-2-yl)amino]propan-2-ol
CID 101171640
3-[2-[2-hydroxy-3-[4-hydroxy-4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825593
1-[(2S)-2-hydroxy-3-(2-methoxyphenoxy)propyl]-4-quinolin-3-ylpiperidin-4-ol
CID 70237669
(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(oxan-4-yloxy)propan-2-ol
CID 124588927
1-(3-methoxyphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2892284
1-(3-methoxyphenoxy)-3-morpholin-4-ylpropan-2-ol;hydrochloride
CID 2770236
1-[(2S)-2-hydroxy-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propyl]-4-naphthalen-2-ylpiperidin-4-ol;hydrochloride
CID 69497881
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]azetidine
CID 141352701
(2R)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 737489
1-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 69190774

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]-4-(3-methoxyphenyl)piperidin-4-ol?
The IUPAC name of 1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]-4-(3-methoxyphenyl)piperidin-4-ol (CID 91132027) is 1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]-4-(3-methoxyphenyl)piperidin-4-ol.
What is the SMILES notation for 1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]-4-(3-methoxyphenyl)piperidin-4-ol?
The canonical SMILES for 1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]-4-(3-methoxyphenyl)piperidin-4-ol is COc1cccc(C2(O)CCN(CC(O)COc3cccc4c3OC(C)(C)C4)CC2)c1.
What is the InChIKey of 1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]-4-(3-methoxyphenyl)piperidin-4-ol?
The InChIKey is UZBPBTXOCVBZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5/c1-24(2)15-18-6-4-9-22(23(18)31-24)30-17-20(27)16-26-12-10-25(28,11-13-26)19-7-5-8-21(14-19)29-3/h4-9,14,20,27-28H,10-13,15-17H2,1-3H3.
What are the key properties of 1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]-4-(3-methoxyphenyl)piperidin-4-ol?
1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]-4-(3-methoxyphenyl)piperidin-4-ol has a molecular weight of 427.54 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]-4-(3-methoxyphenyl)piperidin-4-ol is sourced from PubChem (CID 91132027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).