3-chloro-5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzonitrile

C20H21ClN2O2 — CID 44611991

About 3-chloro-5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzonitrile

3-chloro-5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzonitrile (PubChem CID 44611991) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is 3-chloro-5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzonitrile
• PubChem CID: 44611991
• Molecular Formula: C20H21ClN2O2
• Molecular Weight: 356.85 g/mol
• Exact Mass: 356.13
• IUPAC Name: 3-chloro-5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzonitrile
• SMILES: Cc1[nH]c(=O)c(C(C)C)c(Oc2cc(Cl)cc(C#N)c2)c1CC1CC1
• InChI: InChI=1S/C20H21ClN2O2/c1-11(2)18-19(25-16-7-14(10-22)6-15(21)9-16)17(8-13-4-5-13)12(3)23-20(18)24/h6-7,9,11,13H,4-5,8H2,1-3H3,(H,23,24)
• InChIKey: TZGMCOIGMNHOKJ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 65.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.85
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzonitrile?

The IUPAC name of 3-chloro-5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzonitrile (CID 44611991) is 3-chloro-5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzonitrile.

What is the SMILES notation for 3-chloro-5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzonitrile?

The canonical SMILES for 3-chloro-5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzonitrile is Cc1[nH]c(=O)c(C(C)C)c(Oc2cc(Cl)cc(C#N)c2)c1CC1CC1.

What is the InChIKey of 3-chloro-5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzonitrile?

The InChIKey is TZGMCOIGMNHOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-11(2)18-19(25-16-7-14(10-22)6-15(21)9-16)17(8-13-4-5-13)12(3)23-20(18)24/h6-7,9,11,13H,4-5,8H2,1-3H3,(H,23,24).

What are the key properties of 3-chloro-5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzonitrile?

3-chloro-5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzonitrile has a molecular weight of 356.85 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzonitrile is sourced from PubChem (CID 44611991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).