dibenzyl 4,5-dimethylimidazole-1,2-dicarboxylate

C21H20N2O4 — CID 134511478

IUPACdibenzyl 4,5-dimethylimidazole-1,2-dicarboxylate
SMILESCc1nc(C(=O)OCc2ccccc2)n(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C21H20N2O4/c1-15-16(2)23(21(25)27-14-18-11-7-4-8-12-18)19(22-15)20(24)26-13-17-9-5-3-6-10-17/h3-12H,13-14H2,1-2H3
InChIKeyHXUDPCJZZKOSRI-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.04
Rot. Bonds5

About dibenzyl 4,5-dimethylimidazole-1,2-dicarboxylate

dibenzyl 4,5-dimethylimidazole-1,2-dicarboxylate (PubChem CID 134511478) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is dibenzyl 4,5-dimethylimidazole-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 4,5-dimethylimidazole-1,2-dicarboxylate
PubChem CID134511478
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namedibenzyl 4,5-dimethylimidazole-1,2-dicarboxylate
SMILESCc1nc(C(=O)OCc2ccccc2)n(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C21H20N2O4/c1-15-16(2)23(21(25)27-14-18-11-7-4-8-12-18)19(22-15)20(24)26-13-17-9-5-3-6-10-17/h3-12H,13-14H2,1-2H3
InChIKeyHXUDPCJZZKOSRI-UHFFFAOYSA-N
XLogP4.04
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dibenzyl 5-methyltriazole-2,4-dicarboxylate
CID 134511510
tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
CID 126657451
dibenzyl 1-methylimidazole-2,4-dicarboxylate
CID 139429649
benzyl benzoate
CID 2345
benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
CID 134511513
benzyl 1-methyl-4,5-bis(4-methylphenyl)imidazole-2-carboxylate
CID 10272079
benzyl 5-methoxy-2,3-dimethylindole-1-carboxylate
CID 102166837
benzyl 2,5,7-trimethylimidazo[1,2-c]pyrimidine-3-carboxylate
CID 71451114
benzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate
CID 126639292
benzyl 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethylimidazo[1,5-a]quinoline-1-carboxylate
CID 167289176
benzyl acetate;benzyl benzoate
CID 158805672
5-O-benzyl 3-O-methyl 1-phenyl-1,2,4-triazole-3,5-dicarboxylate
CID 102464990

Frequently Asked Questions

What is the IUPAC name of dibenzyl 4,5-dimethylimidazole-1,2-dicarboxylate?
The IUPAC name of dibenzyl 4,5-dimethylimidazole-1,2-dicarboxylate (CID 134511478) is dibenzyl 4,5-dimethylimidazole-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl 4,5-dimethylimidazole-1,2-dicarboxylate?
The canonical SMILES for dibenzyl 4,5-dimethylimidazole-1,2-dicarboxylate is Cc1nc(C(=O)OCc2ccccc2)n(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of dibenzyl 4,5-dimethylimidazole-1,2-dicarboxylate?
The InChIKey is HXUDPCJZZKOSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-15-16(2)23(21(25)27-14-18-11-7-4-8-12-18)19(22-15)20(24)26-13-17-9-5-3-6-10-17/h3-12H,13-14H2,1-2H3.
What are the key properties of dibenzyl 4,5-dimethylimidazole-1,2-dicarboxylate?
dibenzyl 4,5-dimethylimidazole-1,2-dicarboxylate has a molecular weight of 364.40 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4,5-dimethylimidazole-1,2-dicarboxylate is sourced from PubChem (CID 134511478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).