[2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenyl] acetate

C27H24N4O7 — CID 126411037

About [2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenyl] acetate

[2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenyl] acetate (PubChem CID 126411037) has the molecular formula C27H24N4O7 and a molecular weight of 516.51 g/mol. Its IUPAC name is [2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenyl] acetate.

Molecular Properties

• Compound Name: [2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenyl] acetate
• PubChem CID: 126411037
• Molecular Formula: C27H24N4O7
• Molecular Weight: 516.51 g/mol
• Exact Mass: 516.16
• IUPAC Name: [2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenyl] acetate
• SMILES: CC(=O)Oc1c(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C27H24N4O7/c1-17-7-8-18(2)30(17)21-9-11-22(12-10-21)36-16-23-13-14-25(38-23)27(33)29-28-15-20-5-4-6-24(31(34)35)26(20)37-19(3)32/h4-15H,16H2,1-3H3,(H,29,33)/b28-15+
• InChIKey: XIFSOJUKPOBCJM-RWPZCVJISA-N
• XLogP: 4.86
• TPSA: 138.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenyl] acetate?

The IUPAC name of [2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenyl] acetate (CID 126411037) is [2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenyl] acetate.

What is the SMILES notation for [2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenyl] acetate?

The canonical SMILES for [2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenyl] acetate is CC(=O)Oc1c(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cccc1[N+](=O)[O-].

What is the InChIKey of [2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenyl] acetate?

The InChIKey is XIFSOJUKPOBCJM-RWPZCVJISA-N. The full InChI is InChI=1S/C27H24N4O7/c1-17-7-8-18(2)30(17)21-9-11-22(12-10-21)36-16-23-13-14-25(38-23)27(33)29-28-15-20-5-4-6-24(31(34)35)26(20)37-19(3)32/h4-15H,16H2,1-3H3,(H,29,33)/b28-15+.

What are the key properties of [2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenyl] acetate?

[2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenyl] acetate has a molecular weight of 516.51 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenyl] acetate is sourced from PubChem (CID 126411037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).