tert-butyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate

C38H42ClN3O4 — CID 11331162

About tert-butyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate

tert-butyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate (PubChem CID 11331162) has the molecular formula C38H42ClN3O4 and a molecular weight of 640.22 g/mol. Its IUPAC name is tert-butyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate
• PubChem CID: 11331162
• Molecular Formula: C38H42ClN3O4
• Molecular Weight: 640.22 g/mol
• Exact Mass: 639.29
• IUPAC Name: tert-butyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate
• SMILES: CNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc(/C=C(\C)C(=O)OC(C)(C)C)cn3C3CCCCC3)cc2)c1
• InChI: InChI=1S/C38H42ClN3O4/c1-25(37(44)46-38(2,3)4)21-31-23-42(32-9-7-6-8-10-32)35(41-31)27-13-18-33(19-14-27)45-24-29-22-28(36(43)40-5)15-20-34(29)26-11-16-30(39)17-12-26/h11-23,32H,6-10,24H2,1-5H3,(H,40,43)/b25-21+
• InChIKey: DCPCJVLSNWMZKZ-NJNXFGOHSA-N
• XLogP: 9.06
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.22
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate?

The IUPAC name of tert-butyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate (CID 11331162) is tert-butyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate.

What is the SMILES notation for tert-butyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate?

The canonical SMILES for tert-butyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate is CNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc(/C=C(\C)C(=O)OC(C)(C)C)cn3C3CCCCC3)cc2)c1.

What is the InChIKey of tert-butyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate?

The InChIKey is DCPCJVLSNWMZKZ-NJNXFGOHSA-N. The full InChI is InChI=1S/C38H42ClN3O4/c1-25(37(44)46-38(2,3)4)21-31-23-42(32-9-7-6-8-10-32)35(41-31)27-13-18-33(19-14-27)45-24-29-22-28(36(43)40-5)15-20-34(29)26-11-16-30(39)17-12-26/h11-23,32H,6-10,24H2,1-5H3,(H,40,43)/b25-21+.

What are the key properties of tert-butyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate?

tert-butyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate has a molecular weight of 640.22 g/mol, XLogP of 9.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 11331162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).