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

C28H28N4O6 — CID 126404428

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(5-nitro-2-propan-2-yloxyphenyl)methylideneamino]furan-2-carboxamide (PubChem CID 126404428) has the molecular formula C28H28N4O6 and a molecular weight of 516.55 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(5-nitro-2-propan-2-yloxyphenyl)methylideneamino]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(5-nitro-2-propan-2-yloxyphenyl)methylideneamino]furan-2-carboxamide
• PubChem CID: 126404428
• Molecular Formula: C28H28N4O6
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.20
• IUPAC Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(5-nitro-2-propan-2-yloxyphenyl)methylideneamino]furan-2-carboxamide
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3OC(C)C)o2)cc1
• InChI: InChI=1S/C28H28N4O6/c1-18(2)37-26-13-9-23(32(34)35)15-21(26)16-29-30-28(33)27-14-12-25(38-27)17-36-24-10-7-22(8-11-24)31-19(3)5-6-20(31)4/h5-16,18H,17H2,1-4H3,(H,30,33)/b29-16+
• InChIKey: ADCBOKIUUYSZOO-MUFRIFMGSA-N
• XLogP: 5.73
• TPSA: 121.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	5.73
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 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(5-nitro-2-propan-2-yloxyphenyl)methylideneamino]furan-2-carboxamide?

The IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(5-nitro-2-propan-2-yloxyphenyl)methylideneamino]furan-2-carboxamide (CID 126404428) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(5-nitro-2-propan-2-yloxyphenyl)methylideneamino]furan-2-carboxamide.

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

The canonical SMILES for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(5-nitro-2-propan-2-yloxyphenyl)methylideneamino]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3OC(C)C)o2)cc1.

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

The InChIKey is ADCBOKIUUYSZOO-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H28N4O6/c1-18(2)37-26-13-9-23(32(34)35)15-21(26)16-29-30-28(33)27-14-12-25(38-27)17-36-24-10-7-22(8-11-24)31-19(3)5-6-20(31)4/h5-16,18H,17H2,1-4H3,(H,30,33)/b29-16+.

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(5-nitro-2-propan-2-yloxyphenyl)methylideneamino]furan-2-carboxamide has a molecular weight of 516.55 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(5-nitro-2-propan-2-yloxyphenyl)methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 126404428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).