methyl 2-butyl-5-(hydroxymethyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-4H-imidazole-5-carboxylate

C28H36N2O5 — CID 70050048

IUPACmethyl 2-butyl-5-(hydroxymethyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-4H-imidazole-5-carboxylate
SMILESCCCCC1=NC(CO)(C(=O)OC)CN1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H36N2O5/c1-6-7-12-24-29-28(19-31,26(33)34-5)18-30(24)17-20-13-15-21(16-14-20)22-10-8-9-11-23(22)25(32)35-27(2,3)4/h8-11,13-16,31H,6-7,12,17-19H2,1-5H3
InChIKeyUYNLJJZLGUFMBL-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.62
Rot. Bonds9

About methyl 2-butyl-5-(hydroxymethyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-4H-imidazole-5-carboxylate

methyl 2-butyl-5-(hydroxymethyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-4H-imidazole-5-carboxylate (PubChem CID 70050048) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is methyl 2-butyl-5-(hydroxymethyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyl-5-(hydroxymethyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-4H-imidazole-5-carboxylate
PubChem CID70050048
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Namemethyl 2-butyl-5-(hydroxymethyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-4H-imidazole-5-carboxylate
SMILESCCCCC1=NC(CO)(C(=O)OC)CN1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H36N2O5/c1-6-7-12-24-29-28(19-31,26(33)34-5)18-30(24)17-20-13-15-21(16-14-20)22-10-8-9-11-23(22)25(32)35-27(2,3)4/h8-11,13-16,31H,6-7,12,17-19H2,1-5H3
InChIKeyUYNLJJZLGUFMBL-UHFFFAOYSA-N
XLogP4.62
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-butyl-5-(hydroxymethyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-4H-imidazole-5-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoate
CID 10023303
tert-butyl 2-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]benzoate
CID 140986346
tert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate
CID 57006418
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
tert-butyl 2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]benzoate
CID 15069223
tert-butyl 2-[4-[(4-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10323602
1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid
CID 70051902
tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
tert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15661949
tert-butyl 2-[4-[(2-butylpyrazolo[1,5-a]pyridin-3-yl)methyl]phenyl]benzoate
CID 19032470
tert-butyl 2-[4-[(2-butyl-5-cyano-4-propanoylimidazol-1-yl)methyl]phenyl]benzoate
CID 19036156
tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572326

Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-5-(hydroxymethyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-butyl-5-(hydroxymethyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-4H-imidazole-5-carboxylate (CID 70050048) is methyl 2-butyl-5-(hydroxymethyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-butyl-5-(hydroxymethyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-butyl-5-(hydroxymethyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-4H-imidazole-5-carboxylate is CCCCC1=NC(CO)(C(=O)OC)CN1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 2-butyl-5-(hydroxymethyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-4H-imidazole-5-carboxylate?
The InChIKey is UYNLJJZLGUFMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-6-7-12-24-29-28(19-31,26(33)34-5)18-30(24)17-20-13-15-21(16-14-20)22-10-8-9-11-23(22)25(32)35-27(2,3)4/h8-11,13-16,31H,6-7,12,17-19H2,1-5H3.
What are the key properties of methyl 2-butyl-5-(hydroxymethyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-4H-imidazole-5-carboxylate?
methyl 2-butyl-5-(hydroxymethyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-4H-imidazole-5-carboxylate has a molecular weight of 480.61 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-5-(hydroxymethyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-4H-imidazole-5-carboxylate is sourced from PubChem (CID 70050048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).