2,3-dihydro-1,4-benzodioxin-6-yl-(2-methoxy-5-nitrophenyl)imino-dimorpholin-4-yl-λ5-phosphane

C23H29N4O7P — CID 5069797

About 2,3-dihydro-1,4-benzodioxin-6-yl-(2-methoxy-5-nitrophenyl)imino-dimorpholin-4-yl-λ5-phosphane

2,3-dihydro-1,4-benzodioxin-6-yl-(2-methoxy-5-nitrophenyl)imino-dimorpholin-4-yl-λ5-phosphane (PubChem CID 5069797) has the molecular formula C23H29N4O7P and a molecular weight of 504.48 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-(2-methoxy-5-nitrophenyl)imino-dimorpholin-4-yl-λ5-phosphane.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-6-yl-(2-methoxy-5-nitrophenyl)imino-dimorpholin-4-yl-λ5-phosphane
• PubChem CID: 5069797
• Molecular Formula: C23H29N4O7P
• Molecular Weight: 504.48 g/mol
• Exact Mass: 504.18
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-6-yl-(2-methoxy-5-nitrophenyl)imino-dimorpholin-4-yl-λ5-phosphane
• SMILES: COc1ccc([N+](=O)[O-])cc1N=P(c1ccc2c(c1)OCCO2)(N1CCOCC1)N1CCOCC1
• InChI: InChI=1S/C23H29N4O7P/c1-30-21-4-2-18(27(28)29)16-20(21)24-35(25-6-10-31-11-7-25,26-8-12-32-13-9-26)19-3-5-22-23(17-19)34-15-14-33-22/h2-5,16-17H,6-15H2,1H3
• InChIKey: ADXTWIDEEQGDCO-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 108.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.48
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(2-methoxy-5-nitrophenyl)imino-dimorpholin-4-yl-λ5-phosphane?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(2-methoxy-5-nitrophenyl)imino-dimorpholin-4-yl-λ5-phosphane (CID 5069797) is 2,3-dihydro-1,4-benzodioxin-6-yl-(2-methoxy-5-nitrophenyl)imino-dimorpholin-4-yl-λ5-phosphane.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-(2-methoxy-5-nitrophenyl)imino-dimorpholin-4-yl-λ5-phosphane?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-(2-methoxy-5-nitrophenyl)imino-dimorpholin-4-yl-λ5-phosphane is COc1ccc([N+](=O)[O-])cc1N=P(c1ccc2c(c1)OCCO2)(N1CCOCC1)N1CCOCC1.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-(2-methoxy-5-nitrophenyl)imino-dimorpholin-4-yl-λ5-phosphane?

The InChIKey is ADXTWIDEEQGDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N4O7P/c1-30-21-4-2-18(27(28)29)16-20(21)24-35(25-6-10-31-11-7-25,26-8-12-32-13-9-26)19-3-5-22-23(17-19)34-15-14-33-22/h2-5,16-17H,6-15H2,1H3.

What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-(2-methoxy-5-nitrophenyl)imino-dimorpholin-4-yl-λ5-phosphane?

2,3-dihydro-1,4-benzodioxin-6-yl-(2-methoxy-5-nitrophenyl)imino-dimorpholin-4-yl-λ5-phosphane has a molecular weight of 504.48 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-6-yl-(2-methoxy-5-nitrophenyl)imino-dimorpholin-4-yl-λ5-phosphane is sourced from PubChem (CID 5069797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).