2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

C30H25N3O6 — CID 126414859

About 2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126414859) has the molecular formula C30H25N3O6 and a molecular weight of 523.55 g/mol. Its IUPAC name is 2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 126414859
• Molecular Formula: C30H25N3O6
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.17
• IUPAC Name: 2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3ccc(-c4ccccc4C(=O)O)o3)o2)cc1
• InChI: InChI=1S/C30H25N3O6/c1-19-7-8-20(2)33(19)21-9-11-22(12-10-21)37-18-24-14-16-28(39-24)29(34)32-31-17-23-13-15-27(38-23)25-5-3-4-6-26(25)30(35)36/h3-17H,18H2,1-2H3,(H,32,34)(H,35,36)/b31-17+
• InChIKey: XTKDJCXUYBTBLD-KBVAKVRCSA-N
• XLogP: 5.99
• TPSA: 119.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 126414859) is 2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3ccc(-c4ccccc4C(=O)O)o3)o2)cc1.

What is the InChIKey of 2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is XTKDJCXUYBTBLD-KBVAKVRCSA-N. The full InChI is InChI=1S/C30H25N3O6/c1-19-7-8-20(2)33(19)21-9-11-22(12-10-21)37-18-24-14-16-28(39-24)29(34)32-31-17-23-13-15-27(38-23)25-5-3-4-6-26(25)30(35)36/h3-17H,18H2,1-2H3,(H,32,34)(H,35,36)/b31-17+.

What are the key properties of 2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?

2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 523.55 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126414859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).