benzyl 2-(4-ethoxycarbonyl-5-hexyl-1H-imidazol-2-yl)-5-methyl-1H-imidazole-4-carboxylate

C24H30N4O4 — CID 102250552

IUPACbenzyl 2-(4-ethoxycarbonyl-5-hexyl-1H-imidazol-2-yl)-5-methyl-1H-imidazole-4-carboxylate
SMILESCCCCCCc1[nH]c(-c2nc(C(=O)OCc3ccccc3)c(C)[nH]2)nc1C(=O)OCC
InChIInChI=1S/C24H30N4O4/c1-4-6-7-11-14-18-20(24(30)31-5-2)28-22(26-18)21-25-16(3)19(27-21)23(29)32-15-17-12-9-8-10-13-17/h8-10,12-13H,4-7,11,14-15H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyOSOXJWRAMXZSMA-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.76
Rot. Bonds11

About benzyl 2-(4-ethoxycarbonyl-5-hexyl-1H-imidazol-2-yl)-5-methyl-1H-imidazole-4-carboxylate

benzyl 2-(4-ethoxycarbonyl-5-hexyl-1H-imidazol-2-yl)-5-methyl-1H-imidazole-4-carboxylate (PubChem CID 102250552) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is benzyl 2-(4-ethoxycarbonyl-5-hexyl-1H-imidazol-2-yl)-5-methyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4-ethoxycarbonyl-5-hexyl-1H-imidazol-2-yl)-5-methyl-1H-imidazole-4-carboxylate
PubChem CID102250552
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Namebenzyl 2-(4-ethoxycarbonyl-5-hexyl-1H-imidazol-2-yl)-5-methyl-1H-imidazole-4-carboxylate
SMILESCCCCCCc1[nH]c(-c2nc(C(=O)OCc3ccccc3)c(C)[nH]2)nc1C(=O)OCC
InChIInChI=1S/C24H30N4O4/c1-4-6-7-11-14-18-20(24(30)31-5-2)28-22(26-18)21-25-16(3)19(27-21)23(29)32-15-17-12-9-8-10-13-17/h8-10,12-13H,4-7,11,14-15H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyOSOXJWRAMXZSMA-UHFFFAOYSA-N
XLogP4.76
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.76
H-Bond Donors ≤ 52
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 benzyl 2-(4-ethoxycarbonyl-5-hexyl-1H-imidazol-2-yl)-5-methyl-1H-imidazole-4-carboxylate?
The IUPAC name of benzyl 2-(4-ethoxycarbonyl-5-hexyl-1H-imidazol-2-yl)-5-methyl-1H-imidazole-4-carboxylate (CID 102250552) is benzyl 2-(4-ethoxycarbonyl-5-hexyl-1H-imidazol-2-yl)-5-methyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for benzyl 2-(4-ethoxycarbonyl-5-hexyl-1H-imidazol-2-yl)-5-methyl-1H-imidazole-4-carboxylate?
The canonical SMILES for benzyl 2-(4-ethoxycarbonyl-5-hexyl-1H-imidazol-2-yl)-5-methyl-1H-imidazole-4-carboxylate is CCCCCCc1[nH]c(-c2nc(C(=O)OCc3ccccc3)c(C)[nH]2)nc1C(=O)OCC.
What is the InChIKey of benzyl 2-(4-ethoxycarbonyl-5-hexyl-1H-imidazol-2-yl)-5-methyl-1H-imidazole-4-carboxylate?
The InChIKey is OSOXJWRAMXZSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-4-6-7-11-14-18-20(24(30)31-5-2)28-22(26-18)21-25-16(3)19(27-21)23(29)32-15-17-12-9-8-10-13-17/h8-10,12-13H,4-7,11,14-15H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of benzyl 2-(4-ethoxycarbonyl-5-hexyl-1H-imidazol-2-yl)-5-methyl-1H-imidazole-4-carboxylate?
benzyl 2-(4-ethoxycarbonyl-5-hexyl-1H-imidazol-2-yl)-5-methyl-1H-imidazole-4-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-ethoxycarbonyl-5-hexyl-1H-imidazol-2-yl)-5-methyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 102250552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).