1-benzyl-2-(5,5-diethoxy-1,3-dioxan-2-yl)-4,5-diphenylimidazole

C30H32N2O4 — CID 19900727

IUPAC1-benzyl-2-(5,5-diethoxy-1,3-dioxan-2-yl)-4,5-diphenylimidazole
SMILESCCOC1(OCC)COC(c2nc(-c3ccccc3)c(-c3ccccc3)n2Cc2ccccc2)OC1
InChIInChI=1S/C30H32N2O4/c1-3-35-30(36-4-2)21-33-29(34-22-30)28-31-26(24-16-10-6-11-17-24)27(25-18-12-7-13-19-25)32(28)20-23-14-8-5-9-15-23/h5-19,29H,3-4,20-22H2,1-2H3
InChIKeyJEALLROVUSLJJS-UHFFFAOYSA-N
MW484.60 g/mol
LogP6.08
Rot. Bonds9

About 1-benzyl-2-(5,5-diethoxy-1,3-dioxan-2-yl)-4,5-diphenylimidazole

1-benzyl-2-(5,5-diethoxy-1,3-dioxan-2-yl)-4,5-diphenylimidazole (PubChem CID 19900727) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 1-benzyl-2-(5,5-diethoxy-1,3-dioxan-2-yl)-4,5-diphenylimidazole.

Molecular Properties

Compound Name1-benzyl-2-(5,5-diethoxy-1,3-dioxan-2-yl)-4,5-diphenylimidazole
PubChem CID19900727
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name1-benzyl-2-(5,5-diethoxy-1,3-dioxan-2-yl)-4,5-diphenylimidazole
SMILESCCOC1(OCC)COC(c2nc(-c3ccccc3)c(-c3ccccc3)n2Cc2ccccc2)OC1
InChIInChI=1S/C30H32N2O4/c1-3-35-30(36-4-2)21-33-29(34-22-30)28-31-26(24-16-10-6-11-17-24)27(25-18-12-7-13-19-25)32(28)20-23-14-8-5-9-15-23/h5-19,29H,3-4,20-22H2,1-2H3
InChIKeyJEALLROVUSLJJS-UHFFFAOYSA-N
XLogP6.08
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(5,5-diethoxy-1,3-dioxan-2-yl)-4,5-diphenylimidazole?
The IUPAC name of 1-benzyl-2-(5,5-diethoxy-1,3-dioxan-2-yl)-4,5-diphenylimidazole (CID 19900727) is 1-benzyl-2-(5,5-diethoxy-1,3-dioxan-2-yl)-4,5-diphenylimidazole.
What is the SMILES notation for 1-benzyl-2-(5,5-diethoxy-1,3-dioxan-2-yl)-4,5-diphenylimidazole?
The canonical SMILES for 1-benzyl-2-(5,5-diethoxy-1,3-dioxan-2-yl)-4,5-diphenylimidazole is CCOC1(OCC)COC(c2nc(-c3ccccc3)c(-c3ccccc3)n2Cc2ccccc2)OC1.
What is the InChIKey of 1-benzyl-2-(5,5-diethoxy-1,3-dioxan-2-yl)-4,5-diphenylimidazole?
The InChIKey is JEALLROVUSLJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-3-35-30(36-4-2)21-33-29(34-22-30)28-31-26(24-16-10-6-11-17-24)27(25-18-12-7-13-19-25)32(28)20-23-14-8-5-9-15-23/h5-19,29H,3-4,20-22H2,1-2H3.
What are the key properties of 1-benzyl-2-(5,5-diethoxy-1,3-dioxan-2-yl)-4,5-diphenylimidazole?
1-benzyl-2-(5,5-diethoxy-1,3-dioxan-2-yl)-4,5-diphenylimidazole has a molecular weight of 484.60 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(5,5-diethoxy-1,3-dioxan-2-yl)-4,5-diphenylimidazole is sourced from PubChem (CID 19900727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).