5-[(2-methylphenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]furan-2-carboxamide

C28H26N2O6 — CID 19455063

About 5-[(2-methylphenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]furan-2-carboxamide

5-[(2-methylphenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]furan-2-carboxamide (PubChem CID 19455063) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is 5-[(2-methylphenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-methylphenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]furan-2-carboxamide
• PubChem CID: 19455063
• Molecular Formula: C28H26N2O6
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.18
• IUPAC Name: 5-[(2-methylphenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]furan-2-carboxamide
• SMILES: Cc1cc(C)c(C)c(Oc2cc(NC(=O)c3ccc(COc4ccccc4C)o3)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C28H26N2O6/c1-17-11-19(3)20(4)27(12-17)36-24-14-21(13-22(15-24)30(32)33)29-28(31)26-10-9-23(35-26)16-34-25-8-6-5-7-18(25)2/h5-15H,16H2,1-4H3,(H,29,31)
• InChIKey: JVDVYDDVANEYPC-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 103.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2-methylphenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]furan-2-carboxamide?

The IUPAC name of 5-[(2-methylphenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]furan-2-carboxamide (CID 19455063) is 5-[(2-methylphenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]furan-2-carboxamide.

What is the SMILES notation for 5-[(2-methylphenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]furan-2-carboxamide?

The canonical SMILES for 5-[(2-methylphenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]furan-2-carboxamide is Cc1cc(C)c(C)c(Oc2cc(NC(=O)c3ccc(COc4ccccc4C)o3)cc([N+](=O)[O-])c2)c1.

What is the InChIKey of 5-[(2-methylphenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]furan-2-carboxamide?

The InChIKey is JVDVYDDVANEYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-17-11-19(3)20(4)27(12-17)36-24-14-21(13-22(15-24)30(32)33)29-28(31)26-10-9-23(35-26)16-34-25-8-6-5-7-18(25)2/h5-15H,16H2,1-4H3,(H,29,31).

What are the key properties of 5-[(2-methylphenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]furan-2-carboxamide?

5-[(2-methylphenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]furan-2-carboxamide has a molecular weight of 486.52 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-methylphenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]furan-2-carboxamide is sourced from PubChem (CID 19455063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).