tert-butyl 2-[4-[[2-butyl-4-(2-butylpentadec-6-enoyloxymethyl)-5-methylimidazol-1-yl]methyl]phenyl]benzoate

C46H68N2O4 — CID 54352782

IUPACtert-butyl 2-[4-[[2-butyl-4-(2-butylpentadec-6-enoyloxymethyl)-5-methylimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCCCCCC=CCCCC(CCCC)C(=O)OCc1nc(CCCC)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c1C
InChIInChI=1S/C46H68N2O4/c1-8-11-14-15-16-17-18-19-20-21-22-26-39(25-12-9-2)44(49)51-35-42-36(4)48(43(47-42)29-13-10-3)34-37-30-32-38(33-31-37)40-27-23-24-28-41(40)45(50)52-46(5,6)7/h19-20,23-24,27-28,30-33,39H,8-18,21-22,25-26,29,34-35H2,1-7H3
InChIKeyUGYCSIHTWHPLST-UHFFFAOYSA-N
MW713.06 g/mol
LogP12.53
Rot. Bonds24

About tert-butyl 2-[4-[[2-butyl-4-(2-butylpentadec-6-enoyloxymethyl)-5-methylimidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[2-butyl-4-(2-butylpentadec-6-enoyloxymethyl)-5-methylimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 54352782) has the molecular formula C46H68N2O4 and a molecular weight of 713.06 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-butyl-4-(2-butylpentadec-6-enoyloxymethyl)-5-methylimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-butyl-4-(2-butylpentadec-6-enoyloxymethyl)-5-methylimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID54352782
Molecular FormulaC46H68N2O4
Molecular Weight713.06 g/mol
Exact Mass712.52
IUPAC Nametert-butyl 2-[4-[[2-butyl-4-(2-butylpentadec-6-enoyloxymethyl)-5-methylimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCCCCCC=CCCCC(CCCC)C(=O)OCc1nc(CCCC)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c1C
InChIInChI=1S/C46H68N2O4/c1-8-11-14-15-16-17-18-19-20-21-22-26-39(25-12-9-2)44(49)51-35-42-36(4)48(43(47-42)29-13-10-3)34-37-30-32-38(33-31-37)40-27-23-24-28-41(40)45(50)52-46(5,6)7/h19-20,23-24,27-28,30-33,39H,8-18,21-22,25-26,29,34-35H2,1-7H3
InChIKeyUGYCSIHTWHPLST-UHFFFAOYSA-N
XLogP12.53
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.06
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-[[2-butyl-4-(2-butylpentadec-6-enoyloxymethyl)-5-methylimidazol-1-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

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2-O-[[5-ethoxycarbonyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-2-propylimidazol-4-yl]methyl] 1-O-ethyl oxalate
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2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
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tert-butyl 2-[4-[[2-butyl-6-[ethoxycarbonyl(methyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 86749695
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl 2-butyl-5-ethyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]imidazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-butyl-4-(2-butylpentadec-6-enoyloxymethyl)-5-methylimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[2-butyl-4-(2-butylpentadec-6-enoyloxymethyl)-5-methylimidazol-1-yl]methyl]phenyl]benzoate (CID 54352782) is tert-butyl 2-[4-[[2-butyl-4-(2-butylpentadec-6-enoyloxymethyl)-5-methylimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[2-butyl-4-(2-butylpentadec-6-enoyloxymethyl)-5-methylimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[2-butyl-4-(2-butylpentadec-6-enoyloxymethyl)-5-methylimidazol-1-yl]methyl]phenyl]benzoate is CCCCCCCCC=CCCCC(CCCC)C(=O)OCc1nc(CCCC)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c1C.
What is the InChIKey of tert-butyl 2-[4-[[2-butyl-4-(2-butylpentadec-6-enoyloxymethyl)-5-methylimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is UGYCSIHTWHPLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68N2O4/c1-8-11-14-15-16-17-18-19-20-21-22-26-39(25-12-9-2)44(49)51-35-42-36(4)48(43(47-42)29-13-10-3)34-37-30-32-38(33-31-37)40-27-23-24-28-41(40)45(50)52-46(5,6)7/h19-20,23-24,27-28,30-33,39H,8-18,21-22,25-26,29,34-35H2,1-7H3.
What are the key properties of tert-butyl 2-[4-[[2-butyl-4-(2-butylpentadec-6-enoyloxymethyl)-5-methylimidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[2-butyl-4-(2-butylpentadec-6-enoyloxymethyl)-5-methylimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 713.06 g/mol, XLogP of 12.53, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-butyl-4-(2-butylpentadec-6-enoyloxymethyl)-5-methylimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 54352782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).