ethyl 3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate

C35H37ClN2O4 — CID 66916209

About ethyl 3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate

ethyl 3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate (PubChem CID 66916209) has the molecular formula C35H37ClN2O4 and a molecular weight of 585.14 g/mol. Its IUPAC name is ethyl 3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate
• PubChem CID: 66916209
• Molecular Formula: C35H37ClN2O4
• Molecular Weight: 585.14 g/mol
• Exact Mass: 584.24
• IUPAC Name: ethyl 3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate
• SMILES: CCOC(=O)C(C)=Cc1cn(C2CCCCC2)c(-c2ccc(OCc3cc(OC)ccc3-c3ccc(Cl)cc3)cc2)n1
• InChI: InChI=1S/C35H37ClN2O4/c1-4-41-35(39)24(2)20-29-22-38(30-8-6-5-7-9-30)34(37-29)26-12-16-31(17-13-26)42-23-27-21-32(40-3)18-19-33(27)25-10-14-28(36)15-11-25/h10-22,30H,4-9,23H2,1-3H3
• InChIKey: OLYBYILEOYLWBM-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.14
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	0
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 ethyl 3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate?

The IUPAC name of ethyl 3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate (CID 66916209) is ethyl 3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate.

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

The canonical SMILES for ethyl 3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate is CCOC(=O)C(C)=Cc1cn(C2CCCCC2)c(-c2ccc(OCc3cc(OC)ccc3-c3ccc(Cl)cc3)cc2)n1.

What is the InChIKey of ethyl 3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate?

The InChIKey is OLYBYILEOYLWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClN2O4/c1-4-41-35(39)24(2)20-29-22-38(30-8-6-5-7-9-30)34(37-29)26-12-16-31(17-13-26)42-23-27-21-32(40-3)18-19-33(27)25-10-14-28(36)15-11-25/h10-22,30H,4-9,23H2,1-3H3.

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

ethyl 3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate has a molecular weight of 585.14 g/mol, XLogP of 8.93, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 66916209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).