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

C28H24N2O6 — CID 19458930

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

5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide (PubChem CID 19458930) has the molecular formula C28H24N2O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is 5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
• PubChem CID: 19458930
• Molecular Formula: C28H24N2O6
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.16
• IUPAC Name: 5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
• SMILES: Cc1cccc(Oc2cc(NC(=O)c3ccc(COc4ccc5c(c4)CCC5)o3)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C28H24N2O6/c1-18-4-2-7-24(12-18)35-26-15-21(14-22(16-26)30(32)33)29-28(31)27-11-10-25(36-27)17-34-23-9-8-19-5-3-6-20(19)13-23/h2,4,7-16H,3,5-6,17H2,1H3,(H,29,31)
• InChIKey: XGIKMDIYTRNNTG-UHFFFAOYSA-N
• XLogP: 6.61
• 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	484.51
LogP ≤ 5	6.61
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-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?

The IUPAC name of 5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide (CID 19458930) is 5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

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

The canonical SMILES for 5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide is Cc1cccc(Oc2cc(NC(=O)c3ccc(COc4ccc5c(c4)CCC5)o3)cc([N+](=O)[O-])c2)c1.

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

The InChIKey is XGIKMDIYTRNNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O6/c1-18-4-2-7-24(12-18)35-26-15-21(14-22(16-26)30(32)33)29-28(31)27-11-10-25(36-27)17-34-23-9-8-19-5-3-6-20(19)13-23/h2,4,7-16H,3,5-6,17H2,1H3,(H,29,31).

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

5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide has a molecular weight of 484.51 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide is sourced from PubChem (CID 19458930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).