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

C31H27N3O6 — CID 126414321

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

methyl 2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 126414321) has the molecular formula C31H27N3O6 and a molecular weight of 537.57 g/mol. Its IUPAC name is methyl 2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 126414321
• Molecular Formula: C31H27N3O6
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.19
• IUPAC Name: methyl 2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate
• SMILES: COC(=O)c1ccccc1-c1ccc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)o1
• InChI: InChI=1S/C31H27N3O6/c1-20-8-9-21(2)34(20)22-10-12-23(13-11-22)38-19-25-15-17-29(40-25)30(35)33-32-18-24-14-16-28(39-24)26-6-4-5-7-27(26)31(36)37-3/h4-18H,19H2,1-3H3,(H,33,35)/b32-18+
• InChIKey: SFJWAKVAGUOQET-KCSSXMTESA-N
• XLogP: 6.08
• TPSA: 108.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
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 methyl 2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of methyl 2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 126414321) is methyl 2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

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

The canonical SMILES for methyl 2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate is COC(=O)c1ccccc1-c1ccc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)o1.

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

The InChIKey is SFJWAKVAGUOQET-KCSSXMTESA-N. The full InChI is InChI=1S/C31H27N3O6/c1-20-8-9-21(2)34(20)22-10-12-23(13-11-22)38-19-25-15-17-29(40-25)30(35)33-32-18-24-14-16-28(39-24)26-6-4-5-7-27(26)31(36)37-3/h4-18H,19H2,1-3H3,(H,33,35)/b32-18+.

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

methyl 2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 537.57 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126414321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).