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

C28H28BrN3O4 — CID 126408382

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

N-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126408382) has the molecular formula C28H28BrN3O4 and a molecular weight of 550.45 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126408382
• Molecular Formula: C28H28BrN3O4
• Molecular Weight: 550.45 g/mol
• Exact Mass: 549.13
• IUPAC Name: N-[(E)-(5-bromo-2-propan-2-yloxyphenyl)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)ccc3OC(C)C)o2)cc1
• InChI: InChI=1S/C28H28BrN3O4/c1-18(2)35-26-13-7-22(29)15-21(26)16-30-31-28(33)27-14-12-25(36-27)17-34-24-10-8-23(9-11-24)32-19(3)5-6-20(32)4/h5-16,18H,17H2,1-4H3,(H,31,33)/b30-16+
• InChIKey: OLTWNQKDLFQDPS-OKCVXOCRSA-N
• XLogP: 6.58
• TPSA: 77.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.45
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126408382) is N-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-(5-bromo-2-propan-2-yloxyphenyl)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)ccc3OC(C)C)o2)cc1.

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

The InChIKey is OLTWNQKDLFQDPS-OKCVXOCRSA-N. The full InChI is InChI=1S/C28H28BrN3O4/c1-18(2)35-26-13-7-22(29)15-21(26)16-30-31-28(33)27-14-12-25(36-27)17-34-24-10-8-23(9-11-24)32-19(3)5-6-20(32)4/h5-16,18H,17H2,1-4H3,(H,31,33)/b30-16+.

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

N-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 550.45 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126408382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).