4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(5-propan-2-yl-1,3-oxazol-2-yl)phenyl]benzamide

C21H19F2N3O6 — CID 86963511

About 4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(5-propan-2-yl-1,3-oxazol-2-yl)phenyl]benzamide

4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(5-propan-2-yl-1,3-oxazol-2-yl)phenyl]benzamide (PubChem CID 86963511) has the molecular formula C21H19F2N3O6 and a molecular weight of 447.39 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(5-propan-2-yl-1,3-oxazol-2-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(5-propan-2-yl-1,3-oxazol-2-yl)phenyl]benzamide
• PubChem CID: 86963511
• Molecular Formula: C21H19F2N3O6
• Molecular Weight: 447.39 g/mol
• Exact Mass: 447.12
• IUPAC Name: 4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(5-propan-2-yl-1,3-oxazol-2-yl)phenyl]benzamide
• SMILES: COc1cc(C(=O)Nc2ccc(-c3ncc(C(C)C)o3)cc2)c([N+](=O)[O-])cc1OC(F)F
• InChI: InChI=1S/C21H19F2N3O6/c1-11(2)18-10-24-20(31-18)12-4-6-13(7-5-12)25-19(27)14-8-16(30-3)17(32-21(22)23)9-15(14)26(28)29/h4-11,21H,1-3H3,(H,25,27)
• InChIKey: RUFXEOWYYRTWBT-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 116.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.39
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(5-propan-2-yl-1,3-oxazol-2-yl)phenyl]benzamide?

The IUPAC name of 4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(5-propan-2-yl-1,3-oxazol-2-yl)phenyl]benzamide (CID 86963511) is 4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(5-propan-2-yl-1,3-oxazol-2-yl)phenyl]benzamide.

What is the SMILES notation for 4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(5-propan-2-yl-1,3-oxazol-2-yl)phenyl]benzamide?

The canonical SMILES for 4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(5-propan-2-yl-1,3-oxazol-2-yl)phenyl]benzamide is COc1cc(C(=O)Nc2ccc(-c3ncc(C(C)C)o3)cc2)c([N+](=O)[O-])cc1OC(F)F.

What is the InChIKey of 4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(5-propan-2-yl-1,3-oxazol-2-yl)phenyl]benzamide?

The InChIKey is RUFXEOWYYRTWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O6/c1-11(2)18-10-24-20(31-18)12-4-6-13(7-5-12)25-19(27)14-8-16(30-3)17(32-21(22)23)9-15(14)26(28)29/h4-11,21H,1-3H3,(H,25,27).

What are the key properties of 4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(5-propan-2-yl-1,3-oxazol-2-yl)phenyl]benzamide?

4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(5-propan-2-yl-1,3-oxazol-2-yl)phenyl]benzamide has a molecular weight of 447.39 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(5-propan-2-yl-1,3-oxazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 86963511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).