(3,4-dichlorophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone

C31H29Cl2N3O3 — CID 42666445

About (3,4-dichlorophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone

(3,4-dichlorophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 42666445) has the molecular formula C31H29Cl2N3O3 and a molecular weight of 562.50 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (3,4-dichlorophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone
• PubChem CID: 42666445
• Molecular Formula: C31H29Cl2N3O3
• Molecular Weight: 562.50 g/mol
• Exact Mass: 561.16
• IUPAC Name: (3,4-dichlorophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone
• SMILES: COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)c(C)n2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C31H29Cl2N3O3/c1-20-4-9-24(10-5-20)36-21(2)26(19-29(36)22-6-11-25(39-3)12-7-22)31(38)35-16-14-34(15-17-35)30(37)23-8-13-27(32)28(33)18-23/h4-13,18-19H,14-17H2,1-3H3
• InChIKey: PHIWYLCKMPIZCA-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone?

The IUPAC name of (3,4-dichlorophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone (CID 42666445) is (3,4-dichlorophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone.

What is the SMILES notation for (3,4-dichlorophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone?

The canonical SMILES for (3,4-dichlorophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)c(C)n2-c2ccc(C)cc2)cc1.

What is the InChIKey of (3,4-dichlorophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone?

The InChIKey is PHIWYLCKMPIZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2N3O3/c1-20-4-9-24(10-5-20)36-21(2)26(19-29(36)22-6-11-25(39-3)12-7-22)31(38)35-16-14-34(15-17-35)30(37)23-8-13-27(32)28(33)18-23/h4-13,18-19H,14-17H2,1-3H3.

What are the key properties of (3,4-dichlorophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone?

(3,4-dichlorophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 562.50 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-dichlorophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 42666445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).