2-[4-[4,5-bis(4-chlorophenyl)-2-[2-(2-fluoroethoxy)-4-methoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-yl]acetaldehyde

C31H31Cl2FN4O4 — CID 22721059

About 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-(2-fluoroethoxy)-4-methoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-yl]acetaldehyde

2-[4-[4,5-bis(4-chlorophenyl)-2-[2-(2-fluoroethoxy)-4-methoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-yl]acetaldehyde (PubChem CID 22721059) has the molecular formula C31H31Cl2FN4O4 and a molecular weight of 613.52 g/mol. Its IUPAC name is 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-(2-fluoroethoxy)-4-methoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-(2-fluoroethoxy)-4-methoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-yl]acetaldehyde
• PubChem CID: 22721059
• Molecular Formula: C31H31Cl2FN4O4
• Molecular Weight: 613.52 g/mol
• Exact Mass: 612.17
• IUPAC Name: 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-(2-fluoroethoxy)-4-methoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-yl]acetaldehyde
• SMILES: COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(CC=O)C2)c(OCCF)c1
• InChI: InChI=1S/C31H31Cl2FN4O4/c1-41-25-10-11-26(27(18-25)42-17-13-34)30-36-28(20-2-6-22(32)7-3-20)29(21-4-8-23(33)9-5-21)38(30)31(40)37-15-14-35-24(19-37)12-16-39/h2-11,16,18,24,28-29,35H,12-15,17,19H2,1H3
• InChIKey: GKZAYPSYBAYRAJ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 83.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.52
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-(2-fluoroethoxy)-4-methoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-yl]acetaldehyde?

The IUPAC name of 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-(2-fluoroethoxy)-4-methoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-yl]acetaldehyde (CID 22721059) is 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-(2-fluoroethoxy)-4-methoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-yl]acetaldehyde.

What is the SMILES notation for 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-(2-fluoroethoxy)-4-methoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-yl]acetaldehyde?

The canonical SMILES for 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-(2-fluoroethoxy)-4-methoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-yl]acetaldehyde is COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(CC=O)C2)c(OCCF)c1.

What is the InChIKey of 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-(2-fluoroethoxy)-4-methoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-yl]acetaldehyde?

The InChIKey is GKZAYPSYBAYRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2FN4O4/c1-41-25-10-11-26(27(18-25)42-17-13-34)30-36-28(20-2-6-22(32)7-3-20)29(21-4-8-23(33)9-5-21)38(30)31(40)37-15-14-35-24(19-37)12-16-39/h2-11,16,18,24,28-29,35H,12-15,17,19H2,1H3.

What are the key properties of 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-(2-fluoroethoxy)-4-methoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-yl]acetaldehyde?

2-[4-[4,5-bis(4-chlorophenyl)-2-[2-(2-fluoroethoxy)-4-methoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-yl]acetaldehyde has a molecular weight of 613.52 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4,5-bis(4-chlorophenyl)-2-[2-(2-fluoroethoxy)-4-methoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-yl]acetaldehyde is sourced from PubChem (CID 22721059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).