3-hydroxy-4-iodo-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide

C31H24IN3O2 — CID 4195893

About 3-hydroxy-4-iodo-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide

3-hydroxy-4-iodo-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide (PubChem CID 4195893) has the molecular formula C31H24IN3O2 and a molecular weight of 597.46 g/mol. Its IUPAC name is 3-hydroxy-4-iodo-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3-hydroxy-4-iodo-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide
• PubChem CID: 4195893
• Molecular Formula: C31H24IN3O2
• Molecular Weight: 597.46 g/mol
• Exact Mass: 597.09
• IUPAC Name: 3-hydroxy-4-iodo-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide
• SMILES: Cc1ccc(-n2c(-c3ccccc3)cc(C=NNC(=O)c3ccc(I)c(O)c3)c2-c2ccccc2)cc1
• InChI: InChI=1S/C31H24IN3O2/c1-21-12-15-26(16-13-21)35-28(22-8-4-2-5-9-22)18-25(30(35)23-10-6-3-7-11-23)20-33-34-31(37)24-14-17-27(32)29(36)19-24/h2-20,36H,1H3,(H,34,37)
• InChIKey: JGBVYXBQZYABGV-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 66.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.46
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-iodo-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide?

The IUPAC name of 3-hydroxy-4-iodo-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide (CID 4195893) is 3-hydroxy-4-iodo-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide.

What is the SMILES notation for 3-hydroxy-4-iodo-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide?

The canonical SMILES for 3-hydroxy-4-iodo-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide is Cc1ccc(-n2c(-c3ccccc3)cc(C=NNC(=O)c3ccc(I)c(O)c3)c2-c2ccccc2)cc1.

What is the InChIKey of 3-hydroxy-4-iodo-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide?

The InChIKey is JGBVYXBQZYABGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24IN3O2/c1-21-12-15-26(16-13-21)35-28(22-8-4-2-5-9-22)18-25(30(35)23-10-6-3-7-11-23)20-33-34-31(37)24-14-17-27(32)29(36)19-24/h2-20,36H,1H3,(H,34,37).

What are the key properties of 3-hydroxy-4-iodo-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide?

3-hydroxy-4-iodo-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 597.46 g/mol, XLogP of 7.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-4-iodo-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 4195893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).