dibenzyl 1-methylimidazole-2,4-dicarboxylate

C20H18N2O4 — CID 139429649

IUPACdibenzyl 1-methylimidazole-2,4-dicarboxylate
SMILESCn1cc(C(=O)OCc2ccccc2)nc1C(=O)OCc1ccccc1
InChIInChI=1S/C20H18N2O4/c1-22-12-17(19(23)25-13-15-8-4-2-5-9-15)21-18(22)20(24)26-14-16-10-6-3-7-11-16/h2-12H,13-14H2,1H3
InChIKeyGNUKVDIFRYKGSC-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.13
Rot. Bonds6

About dibenzyl 1-methylimidazole-2,4-dicarboxylate

dibenzyl 1-methylimidazole-2,4-dicarboxylate (PubChem CID 139429649) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is dibenzyl 1-methylimidazole-2,4-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 1-methylimidazole-2,4-dicarboxylate
PubChem CID139429649
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Namedibenzyl 1-methylimidazole-2,4-dicarboxylate
SMILESCn1cc(C(=O)OCc2ccccc2)nc1C(=O)OCc1ccccc1
InChIInChI=1S/C20H18N2O4/c1-22-12-17(19(23)25-13-15-8-4-2-5-9-15)21-18(22)20(24)26-14-16-10-6-3-7-11-16/h2-12H,13-14H2,1H3
InChIKeyGNUKVDIFRYKGSC-UHFFFAOYSA-N
XLogP3.13
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-bromo-1-methylimidazole-4-carboxylate
CID 70980972
benzyl 1-methyl-2-(1-methylpyrazol-4-yl)imidazole-4-carboxylate
CID 70981716
benzyl 1-(2-aminoethyl)imidazole-4-carboxylate
CID 107499261
benzyl 1-iodotriazole-4-carboxylate
CID 155038216
dibenzyl 4,5-dimethylimidazole-1,2-dicarboxylate
CID 134511478
benzyl 5-aminoimidazo[1,2-c]quinazoline-2-carboxylate
CID 138721164
benzyl 1-methyl-4,5-bis(4-methylphenyl)imidazole-2-carboxylate
CID 10272079
benzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate
CID 139186683
benzyl 1-bromoimidazole-4-carboxylate;hydrochloride
CID 174764433
3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
CID 10956696
benzyl benzoate
CID 2345
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 1-methylimidazole-2,4-dicarboxylate?
The IUPAC name of dibenzyl 1-methylimidazole-2,4-dicarboxylate (CID 139429649) is dibenzyl 1-methylimidazole-2,4-dicarboxylate.
What is the SMILES notation for dibenzyl 1-methylimidazole-2,4-dicarboxylate?
The canonical SMILES for dibenzyl 1-methylimidazole-2,4-dicarboxylate is Cn1cc(C(=O)OCc2ccccc2)nc1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 1-methylimidazole-2,4-dicarboxylate?
The InChIKey is GNUKVDIFRYKGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-22-12-17(19(23)25-13-15-8-4-2-5-9-15)21-18(22)20(24)26-14-16-10-6-3-7-11-16/h2-12H,13-14H2,1H3.
What are the key properties of dibenzyl 1-methylimidazole-2,4-dicarboxylate?
dibenzyl 1-methylimidazole-2,4-dicarboxylate has a molecular weight of 350.37 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 1-methylimidazole-2,4-dicarboxylate is sourced from PubChem (CID 139429649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).