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

C35H34N4O6 — CID 126409448

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

4-[[5-(dimethylamino)-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126409448) has the molecular formula C35H34N4O6 and a molecular weight of 606.68 g/mol. Its IUPAC name is 4-[[5-(dimethylamino)-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-(dimethylamino)-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126409448
• Molecular Formula: C35H34N4O6
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.25
• IUPAC Name: 4-[[5-(dimethylamino)-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3ccc(N(C)C)cc3OCc3ccc(C(=O)O)cc3)o2)cc1
• InChI: InChI=1S/C35H34N4O6/c1-23-5-6-24(2)39(23)28-13-15-30(16-14-28)43-22-31-17-18-32(45-31)34(40)37-36-20-27-11-12-29(38(3)4)19-33(27)44-21-25-7-9-26(10-8-25)35(41)42/h5-20H,21-22H2,1-4H3,(H,37,40)(H,41,42)/b36-20+
• InChIKey: RRHHCIOOFGKWGZ-ZSNJKBEMSA-N
• XLogP: 6.37
• TPSA: 118.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 4-[[5-(dimethylamino)-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 126409448) is 4-[[5-(dimethylamino)-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[5-(dimethylamino)-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3ccc(N(C)C)cc3OCc3ccc(C(=O)O)cc3)o2)cc1.

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

The InChIKey is RRHHCIOOFGKWGZ-ZSNJKBEMSA-N. The full InChI is InChI=1S/C35H34N4O6/c1-23-5-6-24(2)39(23)28-13-15-30(16-14-28)43-22-31-17-18-32(45-31)34(40)37-36-20-27-11-12-29(38(3)4)19-33(27)44-21-25-7-9-26(10-8-25)35(41)42/h5-20H,21-22H2,1-4H3,(H,37,40)(H,41,42)/b36-20+.

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

4-[[5-(dimethylamino)-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 606.68 g/mol, XLogP of 6.37, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(dimethylamino)-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126409448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).