[2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanediol

C29H29Cl2N3O5 — CID 167259287

About [2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanediol

[2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanediol (PubChem CID 167259287) has the molecular formula C29H29Cl2N3O5 and a molecular weight of 570.47 g/mol. Its IUPAC name is [2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanediol.

Molecular Properties

• Compound Name: [2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanediol
• PubChem CID: 167259287
• Molecular Formula: C29H29Cl2N3O5
• Molecular Weight: 570.47 g/mol
• Exact Mass: 569.15
• IUPAC Name: [2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanediol
• SMILES: OC(O)c1ccc2nc(CN3CC(Oc4cccc(COc5ccc(Cl)cc5Cl)c4)C3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C29H29Cl2N3O5/c30-20-5-7-27(24(31)12-20)38-17-18-2-1-3-21(10-18)39-23-13-33(14-23)16-28-32-25-6-4-19(29(35)36)11-26(25)34(28)15-22-8-9-37-22/h1-7,10-12,22-23,29,35-36H,8-9,13-17H2/t22-/m0/s1
• InChIKey: AADNKCIADJRWBK-QFIPXVFZSA-N
• XLogP: 4.96
• TPSA: 89.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.47
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanediol?

The IUPAC name of [2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanediol (CID 167259287) is [2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanediol.

What is the SMILES notation for [2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanediol?

The canonical SMILES for [2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanediol is OC(O)c1ccc2nc(CN3CC(Oc4cccc(COc5ccc(Cl)cc5Cl)c4)C3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of [2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanediol?

The InChIKey is AADNKCIADJRWBK-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H29Cl2N3O5/c30-20-5-7-27(24(31)12-20)38-17-18-2-1-3-21(10-18)39-23-13-33(14-23)16-28-32-25-6-4-19(29(35)36)11-26(25)34(28)15-22-8-9-37-22/h1-7,10-12,22-23,29,35-36H,8-9,13-17H2/t22-/m0/s1.

What are the key properties of [2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanediol?

[2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanediol has a molecular weight of 570.47 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanediol is sourced from PubChem (CID 167259287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).