1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(octoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole

C22H30Cl2N2O3 — CID 54216423

About 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(octoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole

1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(octoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 54216423) has the molecular formula C22H30Cl2N2O3 and a molecular weight of 441.40 g/mol. Its IUPAC name is 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(octoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

• Compound Name: 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(octoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
• PubChem CID: 54216423
• Molecular Formula: C22H30Cl2N2O3
• Molecular Weight: 441.40 g/mol
• Exact Mass: 440.16
• IUPAC Name: 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(octoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
• SMILES: CCCCCCCCOC[C@@H]1CO[C@@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1
• InChI: InChI=1S/C22H30Cl2N2O3/c1-2-3-4-5-6-7-12-27-14-19-15-28-22(29-19,16-26-11-10-25-17-26)20-9-8-18(23)13-21(20)24/h8-11,13,17,19H,2-7,12,14-16H2,1H3/t19-,22-/m1/s1
• InChIKey: PZMXINVKGYMYCI-DENIHFKCSA-N
• XLogP: 5.84
• TPSA: 45.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.40
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(octoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole?

The IUPAC name of 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(octoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole (CID 54216423) is 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(octoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole.

What is the SMILES notation for 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(octoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole?

The canonical SMILES for 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(octoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole is CCCCCCCCOC[C@@H]1CO[C@@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1.

What is the InChIKey of 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(octoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole?

The InChIKey is PZMXINVKGYMYCI-DENIHFKCSA-N. The full InChI is InChI=1S/C22H30Cl2N2O3/c1-2-3-4-5-6-7-12-27-14-19-15-28-22(29-19,16-26-11-10-25-17-26)20-9-8-18(23)13-21(20)24/h8-11,13,17,19H,2-7,12,14-16H2,1H3/t19-,22-/m1/s1.

What are the key properties of 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(octoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole?

1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(octoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 441.40 g/mol, XLogP of 5.84, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(octoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 54216423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).