[2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C34H28N4O7 — CID 126410708

About [2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 126410708) has the molecular formula C34H28N4O7 and a molecular weight of 604.62 g/mol. Its IUPAC name is [2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
• PubChem CID: 126410708
• Molecular Formula: C34H28N4O7
• Molecular Weight: 604.62 g/mol
• Exact Mass: 604.20
• IUPAC Name: [2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C\c3ccccc3OC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)o2)cc1
• InChI: InChI=1S/C34H28N4O7/c1-23-7-8-24(2)37(23)27-14-16-29(17-15-27)43-22-30-18-19-32(44-30)34(40)36-35-21-26-5-3-4-6-31(26)45-33(39)20-11-25-9-12-28(13-10-25)38(41)42/h3-21H,22H2,1-2H3,(H,36,40)/b20-11+,35-21-
• InChIKey: BHVSADGTZJXYKH-GVQYYXSUSA-N
• XLogP: 6.56
• TPSA: 138.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.62
LogP ≤ 5	6.56
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The IUPAC name of [2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 126410708) is [2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

What is the SMILES notation for [2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The canonical SMILES for [2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C\c3ccccc3OC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)o2)cc1.

What is the InChIKey of [2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The InChIKey is BHVSADGTZJXYKH-GVQYYXSUSA-N. The full InChI is InChI=1S/C34H28N4O7/c1-23-7-8-24(2)37(23)27-14-16-29(17-15-27)43-22-30-18-19-32(44-30)34(40)36-35-21-26-5-3-4-6-31(26)45-33(39)20-11-25-9-12-28(13-10-25)38(41)42/h3-21H,22H2,1-2H3,(H,36,40)/b20-11+,35-21-.

What are the key properties of [2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

[2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 604.62 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126410708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).