5-(2-methoxy-4-nitrophenyl)-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide

C24H16N4O6 — CID 18531150

About 5-(2-methoxy-4-nitrophenyl)-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide

5-(2-methoxy-4-nitrophenyl)-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide (PubChem CID 18531150) has the molecular formula C24H16N4O6 and a molecular weight of 456.41 g/mol. Its IUPAC name is 5-(2-methoxy-4-nitrophenyl)-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2-methoxy-4-nitrophenyl)-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide
• PubChem CID: 18531150
• Molecular Formula: C24H16N4O6
• Molecular Weight: 456.41 g/mol
• Exact Mass: 456.11
• IUPAC Name: 5-(2-methoxy-4-nitrophenyl)-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide
• SMILES: COc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)o1
• InChI: InChI=1S/C24H16N4O6/c1-32-21-13-16(28(30)31)8-9-17(21)18-10-11-20(33-18)23(29)26-15-6-4-14(5-7-15)24-27-22-19(34-24)3-2-12-25-22/h2-13H,1H3,(H,26,29)
• InChIKey: BZROJLCYPDRAQC-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 133.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.41
LogP ≤ 5	5.32
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-(2-methoxy-4-nitrophenyl)-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide?

The IUPAC name of 5-(2-methoxy-4-nitrophenyl)-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide (CID 18531150) is 5-(2-methoxy-4-nitrophenyl)-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide.

What is the SMILES notation for 5-(2-methoxy-4-nitrophenyl)-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide?

The canonical SMILES for 5-(2-methoxy-4-nitrophenyl)-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide is COc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)o1.

What is the InChIKey of 5-(2-methoxy-4-nitrophenyl)-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide?

The InChIKey is BZROJLCYPDRAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O6/c1-32-21-13-16(28(30)31)8-9-17(21)18-10-11-20(33-18)23(29)26-15-6-4-14(5-7-15)24-27-22-19(34-24)3-2-12-25-22/h2-13H,1H3,(H,26,29).

What are the key properties of 5-(2-methoxy-4-nitrophenyl)-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide?

5-(2-methoxy-4-nitrophenyl)-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide has a molecular weight of 456.41 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-methoxy-4-nitrophenyl)-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 18531150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).