1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol

C28H30N2O4 — CID 4297965

About 1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol

1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol (PubChem CID 4297965) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
• PubChem CID: 4297965
• Molecular Formula: C28H30N2O4
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.22
• IUPAC Name: 1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
• SMILES: Cc1nc2cc3c(cc2n1CC(O)COc1ccc(C(C)(C)c2ccccc2)cc1)OCCO3
• InChI: InChI=1S/C28H30N2O4/c1-19-29-24-15-26-27(33-14-13-32-26)16-25(24)30(19)17-22(31)18-34-23-11-9-21(10-12-23)28(2,3)20-7-5-4-6-8-20/h4-12,15-16,22,31H,13-14,17-18H2,1-3H3
• InChIKey: BSCMJPQWPZHRBK-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 65.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol?

The IUPAC name of 1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol (CID 4297965) is 1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol.

What is the SMILES notation for 1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol?

The canonical SMILES for 1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol is Cc1nc2cc3c(cc2n1CC(O)COc1ccc(C(C)(C)c2ccccc2)cc1)OCCO3.

What is the InChIKey of 1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol?

The InChIKey is BSCMJPQWPZHRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-19-29-24-15-26-27(33-14-13-32-26)16-25(24)30(19)17-22(31)18-34-23-11-9-21(10-12-23)28(2,3)20-7-5-4-6-8-20/h4-12,15-16,22,31H,13-14,17-18H2,1-3H3.

What are the key properties of 1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol?

1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol has a molecular weight of 458.56 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 4297965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).