2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(oxolan-2-yl)benzonitrile

C28H33ClN2O3 — CID 158194580

IUPAC2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(oxolan-2-yl)benzonitrile
SMILESCC1(C)CC(CC(=O)c2ccc(Oc3cccc(C4CCCO4)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIInChI=1S/C28H33ClN2O3/c1-27(2)15-18(16-28(3,4)31-27)13-23(32)19-10-11-26(22(29)14-19)34-25-8-5-7-20(21(25)17-30)24-9-6-12-33-24/h5,7-8,10-11,14,18,24,31H,6,9,12-13,15-16H2,1-4H3
InChIKeyJMQFBXVNERXSCG-UHFFFAOYSA-N
MW481.04 g/mol
LogP6.99
Rot. Bonds6

About 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(oxolan-2-yl)benzonitrile

2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(oxolan-2-yl)benzonitrile (PubChem CID 158194580) has the molecular formula C28H33ClN2O3 and a molecular weight of 481.04 g/mol. Its IUPAC name is 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(oxolan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(oxolan-2-yl)benzonitrile
PubChem CID158194580
Molecular FormulaC28H33ClN2O3
Molecular Weight481.04 g/mol
Exact Mass480.22
IUPAC Name2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(oxolan-2-yl)benzonitrile
SMILESCC1(C)CC(CC(=O)c2ccc(Oc3cccc(C4CCCO4)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIInChI=1S/C28H33ClN2O3/c1-27(2)15-18(16-28(3,4)31-27)13-23(32)19-10-11-26(22(29)14-19)34-25-8-5-7-20(21(25)17-30)24-9-6-12-33-24/h5,7-8,10-11,14,18,24,31H,6,9,12-13,15-16H2,1-4H3
InChIKeyJMQFBXVNERXSCG-UHFFFAOYSA-N
XLogP6.99
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.04
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(oxolan-2-yl)benzonitrile with MolForge

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Related Compounds

2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile
CID 158066458
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile
CID 159528984
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile
CID 159133883
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-5-fluorobenzonitrile
CID 159076322
4-[3-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-2-cyanophenyl]pyridine-2-carbonitrile
CID 149195015
2-ethyl-6-[2-methyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile
CID 159430508
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;1-(4-phenoxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 158271260
1-(3-chloro-4-isoquinolin-5-yloxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 158959899
4-[3-(2-amino-2-oxoethyl)-2-cyanophenoxy]-3-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 67679263
2-[2-benzyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile
CID 159925868
3-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)benzoic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethyloxan-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;2,2,6,6-tetramethyloxan-4-amine
CID 157104094
2-(2-amino-4-pyridinyl)-6-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile;2-[4-[3-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-2-cyanophenyl]pyrazol-1-yl]acetic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(methylaminomethyl)benzonitrile;bis(2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile)
CID 159960093

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(oxolan-2-yl)benzonitrile?
The IUPAC name of 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(oxolan-2-yl)benzonitrile (CID 158194580) is 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(oxolan-2-yl)benzonitrile.
What is the SMILES notation for 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(oxolan-2-yl)benzonitrile?
The canonical SMILES for 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(oxolan-2-yl)benzonitrile is CC1(C)CC(CC(=O)c2ccc(Oc3cccc(C4CCCO4)c3C#N)c(Cl)c2)CC(C)(C)N1.
What is the InChIKey of 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(oxolan-2-yl)benzonitrile?
The InChIKey is JMQFBXVNERXSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O3/c1-27(2)15-18(16-28(3,4)31-27)13-23(32)19-10-11-26(22(29)14-19)34-25-8-5-7-20(21(25)17-30)24-9-6-12-33-24/h5,7-8,10-11,14,18,24,31H,6,9,12-13,15-16H2,1-4H3.
What are the key properties of 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(oxolan-2-yl)benzonitrile?
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(oxolan-2-yl)benzonitrile has a molecular weight of 481.04 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(oxolan-2-yl)benzonitrile is sourced from PubChem (CID 158194580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).