2-chloro-4-[3-[(Z)-[[4-(2,5-diphenylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C37H29ClN4O3 — CID 124534054

About 2-chloro-4-[3-[(Z)-[[4-(2,5-diphenylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

2-chloro-4-[3-[(Z)-[[4-(2,5-diphenylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 124534054) has the molecular formula C37H29ClN4O3 and a molecular weight of 613.12 g/mol. Its IUPAC name is 2-chloro-4-[3-[(Z)-[[4-(2,5-diphenylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[3-[(Z)-[[4-(2,5-diphenylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 124534054
• Molecular Formula: C37H29ClN4O3
• Molecular Weight: 613.12 g/mol
• Exact Mass: 612.19
• IUPAC Name: 2-chloro-4-[3-[(Z)-[[4-(2,5-diphenylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: Cc1cc(/C=N\NC(=O)c2ccc(-n3c(-c4ccccc4)ccc3-c3ccccc3)cc2)c(C)n1-c1ccc(C(=O)O)c(Cl)c1
• InChI: InChI=1S/C37H29ClN4O3/c1-24-21-29(25(2)41(24)31-17-18-32(37(44)45)33(38)22-31)23-39-40-36(43)28-13-15-30(16-14-28)42-34(26-9-5-3-6-10-26)19-20-35(42)27-11-7-4-8-12-27/h3-23H,1-2H3,(H,40,43)(H,44,45)/b39-23-
• InChIKey: DGMWIFXXHFJOEL-KDHRXPGNSA-N
• XLogP: 8.33
• TPSA: 88.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.12
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[(Z)-[[4-(2,5-diphenylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 2-chloro-4-[3-[(Z)-[[4-(2,5-diphenylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 124534054) is 2-chloro-4-[3-[(Z)-[[4-(2,5-diphenylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

What is the SMILES notation for 2-chloro-4-[3-[(Z)-[[4-(2,5-diphenylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The canonical SMILES for 2-chloro-4-[3-[(Z)-[[4-(2,5-diphenylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(/C=N\NC(=O)c2ccc(-n3c(-c4ccccc4)ccc3-c3ccccc3)cc2)c(C)n1-c1ccc(C(=O)O)c(Cl)c1.

What is the InChIKey of 2-chloro-4-[3-[(Z)-[[4-(2,5-diphenylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The InChIKey is DGMWIFXXHFJOEL-KDHRXPGNSA-N. The full InChI is InChI=1S/C37H29ClN4O3/c1-24-21-29(25(2)41(24)31-17-18-32(37(44)45)33(38)22-31)23-39-40-36(43)28-13-15-30(16-14-28)42-34(26-9-5-3-6-10-26)19-20-35(42)27-11-7-4-8-12-27/h3-23H,1-2H3,(H,40,43)(H,44,45)/b39-23-.

What are the key properties of 2-chloro-4-[3-[(Z)-[[4-(2,5-diphenylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

2-chloro-4-[3-[(Z)-[[4-(2,5-diphenylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 613.12 g/mol, XLogP of 8.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-[(Z)-[[4-(2,5-diphenylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 124534054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).