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

C31H45N6O11P — CID 59720966

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

3-[2-(butoxymethyl)heptoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate (PubChem CID 59720966) has the molecular formula C31H45N6O11P and a molecular weight of 708.71 g/mol. Its IUPAC name is 3-[2-(butoxymethyl)heptoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate.

Molecular Properties

• Compound Name: 3-[2-(butoxymethyl)heptoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate
• PubChem CID: 59720966
• Molecular Formula: C31H45N6O11P
• Molecular Weight: 708.71 g/mol
• Exact Mass: 708.29
• IUPAC Name: 3-[2-(butoxymethyl)heptoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate
• SMILES: CCCCCC(COCCCC)COP(=O)(CCCOC(=O)NCCCNc1ccc([N+](=O)[O-])c2nonc12)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C31H45N6O11P/c1-3-5-7-10-24(22-44-19-6-4-2)23-46-49(43,47-26-13-11-25(12-14-26)36(39)40)21-9-20-45-31(38)33-18-8-17-32-27-15-16-28(37(41)42)30-29(27)34-48-35-30/h11-16,24,32H,3-10,17-23H2,1-2H3,(H,33,38)
• InChIKey: PZYZOGIFGDULMH-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 220.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.71
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-(butoxymethyl)heptoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate?

The IUPAC name of 3-[2-(butoxymethyl)heptoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate (CID 59720966) is 3-[2-(butoxymethyl)heptoxy-(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-(butoxymethyl)heptoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate?

The canonical SMILES for 3-[2-(butoxymethyl)heptoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate is CCCCCC(COCCCC)COP(=O)(CCCOC(=O)NCCCNc1ccc([N+](=O)[O-])c2nonc12)Oc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is PZYZOGIFGDULMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N6O11P/c1-3-5-7-10-24(22-44-19-6-4-2)23-46-49(43,47-26-13-11-25(12-14-26)36(39)40)21-9-20-45-31(38)33-18-8-17-32-27-15-16-28(37(41)42)30-29(27)34-48-35-30/h11-16,24,32H,3-10,17-23H2,1-2H3,(H,33,38).

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

3-[2-(butoxymethyl)heptoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate has a molecular weight of 708.71 g/mol, XLogP of 7.26, 25 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(butoxymethyl)heptoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate is sourced from PubChem (CID 59720966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).