1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol

C28H32N2O3 — CID 156620738

About 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol

1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol (PubChem CID 156620738) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
• PubChem CID: 156620738
• Molecular Formula: C28H32N2O3
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.24
• IUPAC Name: 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
• SMILES: Cc1cccc(C)c1OCc1nc2ccccc2n1CC(O)COc1ccc(C(C)C)cc1
• InChI: InChI=1S/C28H32N2O3/c1-19(2)22-12-14-24(15-13-22)32-17-23(31)16-30-26-11-6-5-10-25(26)29-27(30)18-33-28-20(3)8-7-9-21(28)4/h5-15,19,23,31H,16-18H2,1-4H3
• InChIKey: KDLNMBSMIBSNAS-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 56.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol?

The IUPAC name of 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol (CID 156620738) is 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol.

What is the SMILES notation for 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol?

The canonical SMILES for 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol is Cc1cccc(C)c1OCc1nc2ccccc2n1CC(O)COc1ccc(C(C)C)cc1.

What is the InChIKey of 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol?

The InChIKey is KDLNMBSMIBSNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-19(2)22-12-14-24(15-13-22)32-17-23(31)16-30-26-11-6-5-10-25(26)29-27(30)18-33-28-20(3)8-7-9-21(28)4/h5-15,19,23,31H,16-18H2,1-4H3.

What are the key properties of 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol?

1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol has a molecular weight of 444.58 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 156620738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).