[5-(4-bromophenyl)-4-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C31H34BrClN4O4 — CID 161156151

About [5-(4-bromophenyl)-4-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

[5-(4-bromophenyl)-4-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 161156151) has the molecular formula C31H34BrClN4O4 and a molecular weight of 641.99 g/mol. Its IUPAC name is [5-(4-bromophenyl)-4-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-(4-bromophenyl)-4-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
• PubChem CID: 161156151
• Molecular Formula: C31H34BrClN4O4
• Molecular Weight: 641.99 g/mol
• Exact Mass: 640.15
• IUPAC Name: [5-(4-bromophenyl)-4-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
• SMILES: CCOc1cc(OC)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Br)cc2)N1C(=O)N1CCN(CCO)CC1
• InChI: InChI=1S/C31H34BrClN4O4/c1-3-41-27-20-25(40-2)12-13-26(27)30-34-28(21-6-10-24(33)11-7-21)29(22-4-8-23(32)9-5-22)37(30)31(39)36-16-14-35(15-17-36)18-19-38/h4-13,20,28-29,38H,3,14-19H2,1-2H3
• InChIKey: UPHYPHVVFQLNEG-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 77.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.99
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-4-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?

The IUPAC name of [5-(4-bromophenyl)-4-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 161156151) is [5-(4-bromophenyl)-4-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

What is the SMILES notation for [5-(4-bromophenyl)-4-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?

The canonical SMILES for [5-(4-bromophenyl)-4-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is CCOc1cc(OC)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Br)cc2)N1C(=O)N1CCN(CCO)CC1.

What is the InChIKey of [5-(4-bromophenyl)-4-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?

The InChIKey is UPHYPHVVFQLNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrClN4O4/c1-3-41-27-20-25(40-2)12-13-26(27)30-34-28(21-6-10-24(33)11-7-21)29(22-4-8-23(32)9-5-22)37(30)31(39)36-16-14-35(15-17-36)18-19-38/h4-13,20,28-29,38H,3,14-19H2,1-2H3.

What are the key properties of [5-(4-bromophenyl)-4-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?

[5-(4-bromophenyl)-4-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 641.99 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-bromophenyl)-4-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 161156151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).