N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide

C26H21N3O9 — CID 19461714

About N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide

N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19461714) has the molecular formula C26H21N3O9 and a molecular weight of 519.47 g/mol. Its IUPAC name is N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19461714
• Molecular Formula: C26H21N3O9
• Molecular Weight: 519.47 g/mol
• Exact Mass: 519.13
• IUPAC Name: N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
• SMILES: COc1ccccc1Oc1cc(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])c(C)c3)o2)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H21N3O9/c1-16-11-19(7-9-22(16)29(33)34)36-15-20-8-10-25(37-20)26(30)27-17-12-18(28(31)32)14-21(13-17)38-24-6-4-3-5-23(24)35-2/h3-14H,15H2,1-2H3,(H,27,30)
• InChIKey: WCGMFBAAIWEBNJ-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 156.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	6.04
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 N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide (CID 19461714) is N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide is COc1ccccc1Oc1cc(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])c(C)c3)o2)cc([N+](=O)[O-])c1.

What is the InChIKey of N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?

The InChIKey is WCGMFBAAIWEBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O9/c1-16-11-19(7-9-22(16)29(33)34)36-15-20-8-10-25(37-20)26(30)27-17-12-18(28(31)32)14-21(13-17)38-24-6-4-3-5-23(24)35-2/h3-14H,15H2,1-2H3,(H,27,30).

What are the key properties of N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?

N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 519.47 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19461714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).