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

C26H20N2O9 — CID 19465711

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

5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide (PubChem CID 19465711) has the molecular formula C26H20N2O9 and a molecular weight of 504.45 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
• PubChem CID: 19465711
• Molecular Formula: C26H20N2O9
• Molecular Weight: 504.45 g/mol
• Exact Mass: 504.12
• IUPAC Name: 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
• SMILES: COc1ccccc1Oc1cc(NC(=O)c2ccc(COc3ccc4c(c3)OCO4)o2)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H20N2O9/c1-32-21-4-2-3-5-23(21)37-20-11-16(10-17(12-20)28(30)31)27-26(29)24-9-7-19(36-24)14-33-18-6-8-22-25(13-18)35-15-34-22/h2-13H,14-15H2,1H3,(H,27,29)
• InChIKey: PUMMYSNWCAPTJM-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 131.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.45
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide?

The IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide (CID 19465711) is 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide.

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

The canonical SMILES for 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide is COc1ccccc1Oc1cc(NC(=O)c2ccc(COc3ccc4c(c3)OCO4)o2)cc([N+](=O)[O-])c1.

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

The InChIKey is PUMMYSNWCAPTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O9/c1-32-21-4-2-3-5-23(21)37-20-11-16(10-17(12-20)28(30)31)27-26(29)24-9-7-19(36-24)14-33-18-6-8-22-25(13-18)35-15-34-22/h2-13H,14-15H2,1H3,(H,27,29).

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

5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide has a molecular weight of 504.45 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide is sourced from PubChem (CID 19465711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).