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

C32H25ClN4O7 — CID 126414067

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

[2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-chlorobenzoate (PubChem CID 126414067) has the molecular formula C32H25ClN4O7 and a molecular weight of 613.03 g/mol. Its IUPAC name is [2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-chlorobenzoate
• PubChem CID: 126414067
• Molecular Formula: C32H25ClN4O7
• Molecular Weight: 613.03 g/mol
• Exact Mass: 612.14
• IUPAC Name: [2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-chlorobenzoate
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3OC(=O)c3ccc(Cl)cc3)o2)cc1
• InChI: InChI=1S/C32H25ClN4O7/c1-20-6-7-21(2)36(20)25-12-14-26(15-13-25)42-19-27-16-17-29(43-27)31(38)35-34-18-23-4-3-5-28(37(40)41)30(23)44-32(39)22-8-10-24(33)11-9-22/h3-18H,19H2,1-2H3,(H,35,38)/b34-18+
• InChIKey: QMIKTENMNPDXLD-FABQOPTDSA-N
• XLogP: 6.81
• TPSA: 138.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.03
LogP ≤ 5	6.81
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] 4-chlorobenzoate?

The IUPAC name of [2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-chlorobenzoate (CID 126414067) is [2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-chlorobenzoate.

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

The canonical SMILES for [2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-chlorobenzoate is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3OC(=O)c3ccc(Cl)cc3)o2)cc1.

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

The InChIKey is QMIKTENMNPDXLD-FABQOPTDSA-N. The full InChI is InChI=1S/C32H25ClN4O7/c1-20-6-7-21(2)36(20)25-12-14-26(15-13-25)42-19-27-16-17-29(43-27)31(38)35-34-18-23-4-3-5-28(37(40)41)30(23)44-32(39)22-8-10-24(33)11-9-22/h3-18H,19H2,1-2H3,(H,35,38)/b34-18+.

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

[2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-chlorobenzoate has a molecular weight of 613.03 g/mol, XLogP of 6.81, 10 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] 4-chlorobenzoate is sourced from PubChem (CID 126414067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).