5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide

C26H20N2O8 — CID 19464007

About 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide

5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide (PubChem CID 19464007) has the molecular formula C26H20N2O8 and a molecular weight of 488.45 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
• PubChem CID: 19464007
• Molecular Formula: C26H20N2O8
• Molecular Weight: 488.45 g/mol
• Exact Mass: 488.12
• IUPAC Name: 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
• SMILES: Cc1cccc(Oc2cc(NC(=O)c3ccc(COc4ccc5c(c4)OCO5)o3)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C26H20N2O8/c1-16-3-2-4-20(9-16)35-22-11-17(10-18(12-22)28(30)31)27-26(29)24-8-6-21(36-24)14-32-19-5-7-23-25(13-19)34-15-33-23/h2-13H,14-15H2,1H3,(H,27,29)
• InChIKey: FQEYLVRUVMDLGY-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 122.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.45
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?

The IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide (CID 19464007) is 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?

The canonical SMILES for 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide is Cc1cccc(Oc2cc(NC(=O)c3ccc(COc4ccc5c(c4)OCO5)o3)cc([N+](=O)[O-])c2)c1.

What is the InChIKey of 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?

The InChIKey is FQEYLVRUVMDLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O8/c1-16-3-2-4-20(9-16)35-22-11-17(10-18(12-22)28(30)31)27-26(29)24-8-6-21(36-24)14-32-19-5-7-23-25(13-19)34-15-33-23/h2-13H,14-15H2,1H3,(H,27,29).

What are the key properties of 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?

5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide has a molecular weight of 488.45 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide is sourced from PubChem (CID 19464007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).