4-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile

C23H22ClN3O3 — CID 44565545

About 4-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile

4-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile (PubChem CID 44565545) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 4-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile
• PubChem CID: 44565545
• Molecular Formula: C23H22ClN3O3
• Molecular Weight: 423.90 g/mol
• Exact Mass: 423.13
• IUPAC Name: 4-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile
• SMILES: N#Cc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
• InChI: InChI=1S/C23H22ClN3O3/c24-20-5-1-18(2-6-20)9-10-23(16-27-12-11-26-17-27)29-15-22(30-23)14-28-21-7-3-19(13-25)4-8-21/h1-8,11-12,17,22H,9-10,14-16H2/t22-,23-/m1/s1
• InChIKey: RGJNTVPHUAKXGQ-DHIUTWEWSA-N
• XLogP: 4.23
• TPSA: 69.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.90
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile?

The IUPAC name of 4-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile (CID 44565545) is 4-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile.

What is the SMILES notation for 4-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile?

The canonical SMILES for 4-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile is N#Cc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1.

What is the InChIKey of 4-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile?

The InChIKey is RGJNTVPHUAKXGQ-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c24-20-5-1-18(2-6-20)9-10-23(16-27-12-11-26-17-27)29-15-22(30-23)14-28-21-7-3-19(13-25)4-8-21/h1-8,11-12,17,22H,9-10,14-16H2/t22-,23-/m1/s1.

What are the key properties of 4-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile?

4-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile has a molecular weight of 423.90 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile is sourced from PubChem (CID 44565545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).