1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol

C28H31NO4 — CID 22729129

IUPAC1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol
SMILESCC(O)c1cc2c(OCC(O)CN3CCC(c4ccc5ccccc5c4)CC3)cccc2o1
InChIInChI=1S/C28H31NO4/c1-19(30)28-16-25-26(7-4-8-27(25)33-28)32-18-24(31)17-29-13-11-21(12-14-29)23-10-9-20-5-2-3-6-22(20)15-23/h2-10,15-16,19,21,24,30-31H,11-14,17-18H2,1H3
InChIKeyZDOBSPWJKFSAIO-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.26
Rot. Bonds7

About 1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol

1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol (PubChem CID 22729129) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol
PubChem CID22729129
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol
SMILESCC(O)c1cc2c(OCC(O)CN3CCC(c4ccc5ccccc5c4)CC3)cccc2o1
InChIInChI=1S/C28H31NO4/c1-19(30)28-16-25-26(7-4-8-27(25)33-28)32-18-24(31)17-29-13-11-21(12-14-29)23-10-9-20-5-2-3-6-22(20)15-23/h2-10,15-16,19,21,24,30-31H,11-14,17-18H2,1H3
InChIKeyZDOBSPWJKFSAIO-UHFFFAOYSA-N
XLogP5.26
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(C-methylsulfanylcarbonimidoyl) 4-[(2R)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboximidate
CID 142029351
1-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol
CID 135794314
4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid
CID 22729075
4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-N,N-dimethyl-1-propan-2-ylindole-2-carboxamide
CID 22729214
(2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
CID 21306452
(2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
CID 58825300
[4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 22729278
ethyl (1R)-4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methyl-1-(2-methylpropyl)indol-1-ium-2-carboxylate
CID 91117226
N,N-diethyl-4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxamide;[4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-yl]-morpholin-4-ylmethanone;[4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-yl]-pyrrolidin-1-ylmethanone;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-N,N-dimethyl-1-benzofuran-2-carboxamide;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-N-methyl-1-benzofuran-2-carboxamide
CID 158351522
3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methyl]-1,3-oxazolidin-4-one
CID 154500256
3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide
CID 139825583
1-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
CID 21306549

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol?
The IUPAC name of 1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol (CID 22729129) is 1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for 1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol is CC(O)c1cc2c(OCC(O)CN3CCC(c4ccc5ccccc5c4)CC3)cccc2o1.
What is the InChIKey of 1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol?
The InChIKey is ZDOBSPWJKFSAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-19(30)28-16-25-26(7-4-8-27(25)33-28)32-18-24(31)17-29-13-11-21(12-14-29)23-10-9-20-5-2-3-6-22(20)15-23/h2-10,15-16,19,21,24,30-31H,11-14,17-18H2,1H3.
What are the key properties of 1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol?
1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol has a molecular weight of 445.56 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 22729129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).