ethyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]imidazole-4-carboxylate

C29H36N2O5 — CID 54036403

About ethyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]imidazole-4-carboxylate

ethyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 54036403) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is ethyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 54036403
• Molecular Formula: C29H36N2O5
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.26
• IUPAC Name: ethyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCOC(=O)c1c(C(C)(C)O)nc(CC)n1Cc1ccccc1-c1ccccc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H36N2O5/c1-8-23-30-25(29(6,7)34)24(27(33)35-9-2)31(23)18-19-14-10-11-15-20(19)21-16-12-13-17-22(21)26(32)36-28(3,4)5/h10-17,34H,8-9,18H2,1-7H3
• InChIKey: LJGOFPPGXFSYNK-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 90.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of ethyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 54036403) is ethyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for ethyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for ethyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]imidazole-4-carboxylate is CCOC(=O)c1c(C(C)(C)O)nc(CC)n1Cc1ccccc1-c1ccccc1C(=O)OC(C)(C)C.

What is the InChIKey of ethyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is LJGOFPPGXFSYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-8-23-30-25(29(6,7)34)24(27(33)35-9-2)31(23)18-19-14-10-11-15-20(19)21-16-12-13-17-22(21)26(32)36-28(3,4)5/h10-17,34H,8-9,18H2,1-7H3.

What are the key properties of ethyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]imidazole-4-carboxylate?

ethyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 54036403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).