1-benzyl-2-[5-methyl-5-(2-phenylmethoxyethoxymethyl)-1,3-dioxan-2-yl]-4,5-diphenylimidazole

C37H38N2O4 — CID 67908651

IUPAC1-benzyl-2-[5-methyl-5-(2-phenylmethoxyethoxymethyl)-1,3-dioxan-2-yl]-4,5-diphenylimidazole
SMILESCC1(COCCOCc2ccccc2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)n2Cc2ccccc2)OC1
InChIInChI=1S/C37H38N2O4/c1-37(26-41-23-22-40-25-30-16-8-3-9-17-30)27-42-36(43-28-37)35-38-33(31-18-10-4-11-19-31)34(32-20-12-5-13-21-32)39(35)24-29-14-6-2-7-15-29/h2-21,36H,22-28H2,1H3
InChIKeyLCYUUJICIIGGRL-UHFFFAOYSA-N
MW574.72 g/mol
LogP7.55
Rot. Bonds12

About 1-benzyl-2-[5-methyl-5-(2-phenylmethoxyethoxymethyl)-1,3-dioxan-2-yl]-4,5-diphenylimidazole

1-benzyl-2-[5-methyl-5-(2-phenylmethoxyethoxymethyl)-1,3-dioxan-2-yl]-4,5-diphenylimidazole (PubChem CID 67908651) has the molecular formula C37H38N2O4 and a molecular weight of 574.72 g/mol. Its IUPAC name is 1-benzyl-2-[5-methyl-5-(2-phenylmethoxyethoxymethyl)-1,3-dioxan-2-yl]-4,5-diphenylimidazole.

Molecular Properties

Compound Name1-benzyl-2-[5-methyl-5-(2-phenylmethoxyethoxymethyl)-1,3-dioxan-2-yl]-4,5-diphenylimidazole
PubChem CID67908651
Molecular FormulaC37H38N2O4
Molecular Weight574.72 g/mol
Exact Mass574.28
IUPAC Name1-benzyl-2-[5-methyl-5-(2-phenylmethoxyethoxymethyl)-1,3-dioxan-2-yl]-4,5-diphenylimidazole
SMILESCC1(COCCOCc2ccccc2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)n2Cc2ccccc2)OC1
InChIInChI=1S/C37H38N2O4/c1-37(26-41-23-22-40-25-30-16-8-3-9-17-30)27-42-36(43-28-37)35-38-33(31-18-10-4-11-19-31)34(32-20-12-5-13-21-32)39(35)24-29-14-6-2-7-15-29/h2-21,36H,22-28H2,1H3
InChIKeyLCYUUJICIIGGRL-UHFFFAOYSA-N
XLogP7.55
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[5-methyl-5-(2-phenylmethoxyethoxymethyl)-1,3-dioxan-2-yl]-4,5-diphenylimidazole?
The IUPAC name of 1-benzyl-2-[5-methyl-5-(2-phenylmethoxyethoxymethyl)-1,3-dioxan-2-yl]-4,5-diphenylimidazole (CID 67908651) is 1-benzyl-2-[5-methyl-5-(2-phenylmethoxyethoxymethyl)-1,3-dioxan-2-yl]-4,5-diphenylimidazole.
What is the SMILES notation for 1-benzyl-2-[5-methyl-5-(2-phenylmethoxyethoxymethyl)-1,3-dioxan-2-yl]-4,5-diphenylimidazole?
The canonical SMILES for 1-benzyl-2-[5-methyl-5-(2-phenylmethoxyethoxymethyl)-1,3-dioxan-2-yl]-4,5-diphenylimidazole is CC1(COCCOCc2ccccc2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)n2Cc2ccccc2)OC1.
What is the InChIKey of 1-benzyl-2-[5-methyl-5-(2-phenylmethoxyethoxymethyl)-1,3-dioxan-2-yl]-4,5-diphenylimidazole?
The InChIKey is LCYUUJICIIGGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O4/c1-37(26-41-23-22-40-25-30-16-8-3-9-17-30)27-42-36(43-28-37)35-38-33(31-18-10-4-11-19-31)34(32-20-12-5-13-21-32)39(35)24-29-14-6-2-7-15-29/h2-21,36H,22-28H2,1H3.
What are the key properties of 1-benzyl-2-[5-methyl-5-(2-phenylmethoxyethoxymethyl)-1,3-dioxan-2-yl]-4,5-diphenylimidazole?
1-benzyl-2-[5-methyl-5-(2-phenylmethoxyethoxymethyl)-1,3-dioxan-2-yl]-4,5-diphenylimidazole has a molecular weight of 574.72 g/mol, XLogP of 7.55, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[5-methyl-5-(2-phenylmethoxyethoxymethyl)-1,3-dioxan-2-yl]-4,5-diphenylimidazole is sourced from PubChem (CID 67908651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).