1-(5-chloro-1-benzofuran-2-yl)-3-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]propan-1-one

C25H26Cl2FNO4 — CID 159854450

IUPAC1-(5-chloro-1-benzofuran-2-yl)-3-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]propan-1-one
SMILESO=C(CCC1CCN(CC(O)COc2ccc(Cl)c(F)c2)CC1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C25H26Cl2FNO4/c26-18-2-6-24-17(11-18)12-25(33-24)23(31)5-1-16-7-9-29(10-8-16)14-19(30)15-32-20-3-4-21(27)22(28)13-20/h2-4,6,11-13,16,19,30H,1,5,7-10,14-15H2
InChIKeyNQIQBBXNPHTOLQ-UHFFFAOYSA-N
MW494.39 g/mol
LogP5.99
Rot. Bonds9

About 1-(5-chloro-1-benzofuran-2-yl)-3-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]propan-1-one

1-(5-chloro-1-benzofuran-2-yl)-3-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]propan-1-one (PubChem CID 159854450) has the molecular formula C25H26Cl2FNO4 and a molecular weight of 494.39 g/mol. Its IUPAC name is 1-(5-chloro-1-benzofuran-2-yl)-3-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(5-chloro-1-benzofuran-2-yl)-3-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]propan-1-one
PubChem CID159854450
Molecular FormulaC25H26Cl2FNO4
Molecular Weight494.39 g/mol
Exact Mass493.12
IUPAC Name1-(5-chloro-1-benzofuran-2-yl)-3-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]propan-1-one
SMILESO=C(CCC1CCN(CC(O)COc2ccc(Cl)c(F)c2)CC1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C25H26Cl2FNO4/c26-18-2-6-24-17(11-18)12-25(33-24)23(31)5-1-16-7-9-29(10-8-16)14-19(30)15-32-20-3-4-21(27)22(28)13-20/h2-4,6,11-13,16,19,30H,1,5,7-10,14-15H2
InChIKeyNQIQBBXNPHTOLQ-UHFFFAOYSA-N
XLogP5.99
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.39
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[4-[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfane
CID 163457714
5-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-1-benzofuran-2-carboxamide
CID 146457765
[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]methyl carbamate
CID 175195941
5-chloro-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]-1-benzofuran-2-carboxamide
CID 155069095
5-chloro-N'-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]pyrrolidin-3-yl]-1-benzofuran-2-carbohydrazide
CID 155076352
1-(4-chloro-3-fluorophenoxy)-3-(4-nitrosopiperazin-1-yl)propan-2-ol
CID 146458065
3-(3-aminocyclopentyl)-1-(5-chloro-1-benzofuran-2-yl)propan-1-one
CID 158161250
tert-butyl N-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]carbamate
CID 155076375
2-(4-chloro-3-fluorophenoxy)-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetamide
CID 146457928
6-chloro-N-[4-[(3S)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]quinoline-2-carboxamide;sulfane
CID 163693863
5-chloro-N-[4-[(3R)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]pyridine-2-carboxamide
CID 158936552
1-(5-chloro-1-benzofuran-2-yl)-2-(4-chlorophenoxy)ethanone
CID 115573243

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-benzofuran-2-yl)-3-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]propan-1-one?
The IUPAC name of 1-(5-chloro-1-benzofuran-2-yl)-3-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]propan-1-one (CID 159854450) is 1-(5-chloro-1-benzofuran-2-yl)-3-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]propan-1-one.
What is the SMILES notation for 1-(5-chloro-1-benzofuran-2-yl)-3-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]propan-1-one?
The canonical SMILES for 1-(5-chloro-1-benzofuran-2-yl)-3-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]propan-1-one is O=C(CCC1CCN(CC(O)COc2ccc(Cl)c(F)c2)CC1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 1-(5-chloro-1-benzofuran-2-yl)-3-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]propan-1-one?
The InChIKey is NQIQBBXNPHTOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2FNO4/c26-18-2-6-24-17(11-18)12-25(33-24)23(31)5-1-16-7-9-29(10-8-16)14-19(30)15-32-20-3-4-21(27)22(28)13-20/h2-4,6,11-13,16,19,30H,1,5,7-10,14-15H2.
What are the key properties of 1-(5-chloro-1-benzofuran-2-yl)-3-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]propan-1-one?
1-(5-chloro-1-benzofuran-2-yl)-3-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]propan-1-one has a molecular weight of 494.39 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-benzofuran-2-yl)-3-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]propan-1-one is sourced from PubChem (CID 159854450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).