3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate

C26H33N6O12P — CID 59720969

About 3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate

3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate (PubChem CID 59720969) has the molecular formula C26H33N6O12P and a molecular weight of 652.55 g/mol. Its IUPAC name is 3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate.

Molecular Properties

• Compound Name: 3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate
• PubChem CID: 59720969
• Molecular Formula: C26H33N6O12P
• Molecular Weight: 652.55 g/mol
• Exact Mass: 652.19
• IUPAC Name: 3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate
• SMILES: CC1(C)OCC(CCOP(=O)(CCCOC(=O)NCCCNc2ccc([N+](=O)[O-])c3nonc23)Oc2ccc([N+](=O)[O-])cc2)O1
• InChI: InChI=1S/C26H33N6O12P/c1-26(2)40-17-20(42-26)11-15-41-45(38,43-19-7-5-18(6-8-19)31(34)35)16-4-14-39-25(33)28-13-3-12-27-21-9-10-22(32(36)37)24-23(21)29-44-30-24/h5-10,20,27H,3-4,11-17H2,1-2H3,(H,28,33)
• InChIKey: HFEIAVXKQLKWCO-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 229.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.55
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate?

The IUPAC name of 3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate (CID 59720969) is 3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate.

What is the SMILES notation for 3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate?

The canonical SMILES for 3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate is CC1(C)OCC(CCOP(=O)(CCCOC(=O)NCCCNc2ccc([N+](=O)[O-])c3nonc23)Oc2ccc([N+](=O)[O-])cc2)O1.

What is the InChIKey of 3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate?

The InChIKey is HFEIAVXKQLKWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N6O12P/c1-26(2)40-17-20(42-26)11-15-41-45(38,43-19-7-5-18(6-8-19)31(34)35)16-4-14-39-25(33)28-13-3-12-27-21-9-10-22(32(36)37)24-23(21)29-44-30-24/h5-10,20,27H,3-4,11-17H2,1-2H3,(H,28,33).

What are the key properties of 3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate?

3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate has a molecular weight of 652.55 g/mol, XLogP of 4.79, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate is sourced from PubChem (CID 59720969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).