3-[tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-λ5-phosphanyl]oxy-N,N-diethylaniline

C25H32N3O4P — CID 4829506

About 3-[tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-λ5-phosphanyl]oxy-N,N-diethylaniline

3-[tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-λ5-phosphanyl]oxy-N,N-diethylaniline (PubChem CID 4829506) has the molecular formula C25H32N3O4P and a molecular weight of 469.52 g/mol. Its IUPAC name is 3-[tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-λ5-phosphanyl]oxy-N,N-diethylaniline.

Molecular Properties

• Compound Name: 3-[tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-λ5-phosphanyl]oxy-N,N-diethylaniline
• PubChem CID: 4829506
• Molecular Formula: C25H32N3O4P
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.21
• IUPAC Name: 3-[tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-λ5-phosphanyl]oxy-N,N-diethylaniline
• SMILES: CCN(CC)c1cccc(OP(=Nc2ccc([N+](=O)[O-])cc2)(c2ccc(C)o2)C(C)(C)C)c1
• InChI: InChI=1S/C25H32N3O4P/c1-7-27(8-2)22-10-9-11-23(18-22)32-33(25(4,5)6,24-17-12-19(3)31-24)26-20-13-15-21(16-14-20)28(29)30/h9-18H,7-8H2,1-6H3
• InChIKey: PYWWXGLUFZCRKN-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 81.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-λ5-phosphanyl]oxy-N,N-diethylaniline?

The IUPAC name of 3-[tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-λ5-phosphanyl]oxy-N,N-diethylaniline (CID 4829506) is 3-[tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-λ5-phosphanyl]oxy-N,N-diethylaniline.

What is the SMILES notation for 3-[tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-λ5-phosphanyl]oxy-N,N-diethylaniline?

The canonical SMILES for 3-[tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-λ5-phosphanyl]oxy-N,N-diethylaniline is CCN(CC)c1cccc(OP(=Nc2ccc([N+](=O)[O-])cc2)(c2ccc(C)o2)C(C)(C)C)c1.

What is the InChIKey of 3-[tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-λ5-phosphanyl]oxy-N,N-diethylaniline?

The InChIKey is PYWWXGLUFZCRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N3O4P/c1-7-27(8-2)22-10-9-11-23(18-22)32-33(25(4,5)6,24-17-12-19(3)31-24)26-20-13-15-21(16-14-20)28(29)30/h9-18H,7-8H2,1-6H3.

What are the key properties of 3-[tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-λ5-phosphanyl]oxy-N,N-diethylaniline?

3-[tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-λ5-phosphanyl]oxy-N,N-diethylaniline has a molecular weight of 469.52 g/mol, XLogP of 7.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[tert-butyl-(5-methylfuran-2-yl)-(4-nitrophenyl)imino-λ5-phosphanyl]oxy-N,N-diethylaniline is sourced from PubChem (CID 4829506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).