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

C27H23BrN4O4 — CID 126406392

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

N-[(E)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126406392) has the molecular formula C27H23BrN4O4 and a molecular weight of 547.41 g/mol. Its IUPAC name is N-[(E)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126406392
• Molecular Formula: C27H23BrN4O4
• Molecular Weight: 547.41 g/mol
• Exact Mass: 546.09
• IUPAC Name: N-[(E)-[5-bromo-2-(cyanomethoxy)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(Br)ccc3OCC#N)o2)cc1
• InChI: InChI=1S/C27H23BrN4O4/c1-18-3-4-19(2)32(18)22-6-8-23(9-7-22)35-17-24-10-12-26(36-24)27(33)31-30-16-20-15-21(28)5-11-25(20)34-14-13-29/h3-12,15-16H,14,17H2,1-2H3,(H,31,33)/b30-16+
• InChIKey: IMTWXBHMFMOZNK-OKCVXOCRSA-N
• XLogP: 5.69
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.41
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-[(E)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126406392) is N-[(E)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-[5-bromo-2-(cyanomethoxy)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(Br)ccc3OCC#N)o2)cc1.

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

The InChIKey is IMTWXBHMFMOZNK-OKCVXOCRSA-N. The full InChI is InChI=1S/C27H23BrN4O4/c1-18-3-4-19(2)32(18)22-6-8-23(9-7-22)35-17-24-10-12-26(36-24)27(33)31-30-16-20-15-21(28)5-11-25(20)34-14-13-29/h3-12,15-16H,14,17H2,1-2H3,(H,31,33)/b30-16+.

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

N-[(E)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 547.41 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126406392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).