1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone

C33H35N3O5 — CID 42792065

About 1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone

1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone (PubChem CID 42792065) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is 1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

• Compound Name: 1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone
• PubChem CID: 42792065
• Molecular Formula: C33H35N3O5
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.26
• IUPAC Name: 1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone
• SMILES: COc1ccc(-c2cc(C(=O)N3CCN(C(=O)COCc4ccccc4)CC3)c(C)n2-c2cccc(OC)c2)cc1
• InChI: InChI=1S/C33H35N3O5/c1-24-30(33(38)35-18-16-34(17-19-35)32(37)23-41-22-25-8-5-4-6-9-25)21-31(26-12-14-28(39-2)15-13-26)36(24)27-10-7-11-29(20-27)40-3/h4-15,20-21H,16-19,22-23H2,1-3H3
• InChIKey: UCSLLOLWVYNLTQ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 73.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone?

The IUPAC name of 1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone (CID 42792065) is 1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone.

What is the SMILES notation for 1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone?

The canonical SMILES for 1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone is COc1ccc(-c2cc(C(=O)N3CCN(C(=O)COCc4ccccc4)CC3)c(C)n2-c2cccc(OC)c2)cc1.

What is the InChIKey of 1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone?

The InChIKey is UCSLLOLWVYNLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-24-30(33(38)35-18-16-34(17-19-35)32(37)23-41-22-25-8-5-4-6-9-25)21-31(26-12-14-28(39-2)15-13-26)36(24)27-10-7-11-29(20-27)40-3/h4-15,20-21H,16-19,22-23H2,1-3H3.

What are the key properties of 1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone?

1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 553.66 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 42792065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).