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

C75H85Cl2N7O6 — CID 158271260

About 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

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 (PubChem CID 158271260) has the molecular formula C75H85Cl2N7O6 and a molecular weight of 1251.45 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158271260
• Molecular Formula: C75H85Cl2N7O6
• Molecular Weight: 1251.45 g/mol
• Exact Mass: 1249.59
• IUPAC Name: 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
• SMILES: CC1(C)CC(CC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)(C)N1.CC1(C)CC(CC(=O)c2ccc(Oc3ccccc3)cc2)CC(C)(C)N1.CC1(C)CC(CC(=O)c2ccc(Oc3ccccc3C#N)c(Cl)c2)CC(C)(C)N1
• InChI: InChI=1S/C28H29ClN4O2.C24H27ClN2O2.C23H29NO2/c1-27(2)14-18(15-28(3,4)33-27)12-24(34)19-8-9-26(23(29)13-19)35-25-7-5-6-21(22(25)16-30)20-10-11-31-32-17-20;1-23(2)13-16(14-24(3,4)27-23)11-20(28)17-9-10-22(19(25)12-17)29-21-8-6-5-7-18(21)15-26;1-22(2)15-17(16-23(3,4)24-22)14-21(25)18-10-12-20(13-11-18)26-19-8-6-5-7-9-19/h5-11,13,17-18,33H,12,14-15H2,1-4H3;5-10,12,16,27H,11,13-14H2,1-4H3;5-13,17,24H,14-16H2,1-4H3
• InChIKey: GJBFMUVFVSLMIB-UHFFFAOYSA-N
• XLogP: 18.33
• TPSA: 188.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.45
LogP ≤ 5	18.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)CC(CC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)(C)N1.CC1(C)CC(CC(=O)c2ccc(Oc3ccccc3)cc2)CC(C)(C)N1.CC1(C)CC(CC(=O)c2ccc(Oc3ccccc3C#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]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?

The InChIKey is GJBFMUVFVSLMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O2.C24H27ClN2O2.C23H29NO2/c1-27(2)14-18(15-28(3,4)33-27)12-24(34)19-8-9-26(23(29)13-19)35-25-7-5-6-21(22(25)16-30)20-10-11-31-32-17-20;1-23(2)13-16(14-24(3,4)27-23)11-20(28)17-9-10-22(19(25)12-17)29-21-8-6-5-7-18(21)15-26;1-22(2)15-17(16-23(3,4)24-22)14-21(25)18-10-12-20(13-11-18)26-19-8-6-5-7-9-19/h5-11,13,17-18,33H,12,14-15H2,1-4H3;5-10,12,16,27H,11,13-14H2,1-4H3;5-13,17,24H,14-16H2,1-4H3.

What are the key properties of 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?

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 has a molecular weight of 1251.45 g/mol, XLogP of 18.33, 16 rotatable bonds, 3 hydrogen bond donors, and 13 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]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 is sourced from PubChem (CID 158271260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).