4-[2-[2-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile

C28H28N2O3 — CID 140911634

IUPAC4-[2-[2-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccccc2OCC(=O)N2CCC(CCc3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C28H28N2O3/c29-19-23-7-11-24(12-8-23)26-3-1-2-4-27(26)33-20-28(32)30-17-15-22(16-18-30)6-5-21-9-13-25(31)14-10-21/h1-4,7-14,22,31H,5-6,15-18,20H2
InChIKeyMJPGHNGNVYTFLU-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.18
Rot. Bonds7

About 4-[2-[2-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile

4-[2-[2-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile (PubChem CID 140911634) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 4-[2-[2-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile
PubChem CID140911634
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name4-[2-[2-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccccc2OCC(=O)N2CCC(CCc3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C28H28N2O3/c29-19-23-7-11-24(12-8-23)26-3-1-2-4-27(26)33-20-28(32)30-17-15-22(16-18-30)6-5-21-9-13-25(31)14-10-21/h1-4,7-14,22,31H,5-6,15-18,20H2
InChIKeyMJPGHNGNVYTFLU-UHFFFAOYSA-N
XLogP5.18
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[2-[4-[2-(2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile
CID 140911837
4-[2-[1-[2-(2-phenylphenoxy)acetyl]piperidin-4-yl]ethyl]benzoic acid
CID 140911738
3-hydroxy-4-[2-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]phenyl]benzonitrile
CID 140911857
1-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 140911761
4-[3-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-2-pyridinyl]benzonitrile
CID 140911721
1-[4-[2-[3-(hydroxymethyl)phenyl]ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 140911747
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]ethanone
CID 140911943
1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 140911765
4-[2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-3-(4-fluoro-2-hydroxyphenyl)benzonitrile
CID 146199235
3-(4-fluoro-2-hydroxyphenyl)-4-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]benzonitrile
CID 146199254
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(3-phenylmethoxyphenyl)phenoxy]ethanone
CID 140911670
5-[2-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]pyridine-3-carboxylic acid
CID 140911842

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile?
The IUPAC name of 4-[2-[2-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile (CID 140911634) is 4-[2-[2-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[2-[2-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[2-[2-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile is N#Cc1ccc(-c2ccccc2OCC(=O)N2CCC(CCc3ccc(O)cc3)CC2)cc1.
What is the InChIKey of 4-[2-[2-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile?
The InChIKey is MJPGHNGNVYTFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c29-19-23-7-11-24(12-8-23)26-3-1-2-4-27(26)33-20-28(32)30-17-15-22(16-18-30)6-5-21-9-13-25(31)14-10-21/h1-4,7-14,22,31H,5-6,15-18,20H2.
What are the key properties of 4-[2-[2-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile?
4-[2-[2-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile has a molecular weight of 440.54 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile is sourced from PubChem (CID 140911634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).