N-[(E)-[3-bromo-5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

C32H26BrClN4O6 — CID 126408768

About N-[(E)-[3-bromo-5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

N-[(E)-[3-bromo-5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126408768) has the molecular formula C32H26BrClN4O6 and a molecular weight of 677.94 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126408768
• Molecular Formula: C32H26BrClN4O6
• Molecular Weight: 677.94 g/mol
• Exact Mass: 676.07
• IUPAC Name: N-[(E)-[3-bromo-5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cc(Cl)cc(Br)c3OCc3cccc([N+](=O)[O-])c3)o2)cc1
• InChI: InChI=1S/C32H26BrClN4O6/c1-20-6-7-21(2)37(20)25-8-10-27(11-9-25)42-19-28-12-13-30(44-28)32(39)36-35-17-23-15-24(34)16-29(33)31(23)43-18-22-4-3-5-26(14-22)38(40)41/h3-17H,18-19H2,1-2H3,(H,36,39)/b35-17+
• InChIKey: PSEUXLJHJCYXCI-XJECJHNESA-N
• XLogP: 7.93
• TPSA: 121.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.94
LogP ≤ 5	7.93
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[3-bromo-5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126408768) is N-[(E)-[3-bromo-5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

What is the SMILES notation for N-[(E)-[3-bromo-5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The canonical SMILES for N-[(E)-[3-bromo-5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cc(Cl)cc(Br)c3OCc3cccc([N+](=O)[O-])c3)o2)cc1.

What is the InChIKey of N-[(E)-[3-bromo-5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The InChIKey is PSEUXLJHJCYXCI-XJECJHNESA-N. The full InChI is InChI=1S/C32H26BrClN4O6/c1-20-6-7-21(2)37(20)25-8-10-27(11-9-25)42-19-28-12-13-30(44-28)32(39)36-35-17-23-15-24(34)16-29(33)31(23)43-18-22-4-3-5-26(14-22)38(40)41/h3-17H,18-19H2,1-2H3,(H,36,39)/b35-17+.

What are the key properties of N-[(E)-[3-bromo-5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

N-[(E)-[3-bromo-5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 677.94 g/mol, XLogP of 7.93, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126408768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).