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

C30H43N6O12P — CID 59720967

IUPAC3-[2,3-dibutoxypropoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate
SMILESCCCCOCC(COP(=O)(CCCOC(=O)NCCCNc1ccc([N+](=O)[O-])c2nonc12)Oc1ccc([N+](=O)[O-])cc1)OCCCC
InChIInChI=1S/C30H43N6O12P/c1-3-5-17-43-21-25(44-18-6-4-2)22-46-49(42,47-24-11-9-23(10-12-24)35(38)39)20-8-19-45-30(37)32-16-7-15-31-26-13-14-27(36(40)41)29-28(26)33-48-34-29/h9-14,25,31H,3-8,15-22H2,1-2H3,(H,32,37)
InChIKeyGPSALGJFMZHXNQ-UHFFFAOYSA-N
MW710.68 g/mol
LogP6.25
Rot. Bonds25

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

3-[2,3-dibutoxypropoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate (PubChem CID 59720967) has the molecular formula C30H43N6O12P and a molecular weight of 710.68 g/mol. Its IUPAC name is 3-[2,3-dibutoxypropoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate.

Molecular Properties

Compound Name3-[2,3-dibutoxypropoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate
PubChem CID59720967
Molecular FormulaC30H43N6O12P
Molecular Weight710.68 g/mol
Exact Mass710.27
IUPAC Name3-[2,3-dibutoxypropoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate
SMILESCCCCOCC(COP(=O)(CCCOC(=O)NCCCNc1ccc([N+](=O)[O-])c2nonc12)Oc1ccc([N+](=O)[O-])cc1)OCCCC
InChIInChI=1S/C30H43N6O12P/c1-3-5-17-43-21-25(44-18-6-4-2)22-46-49(42,47-24-11-9-23(10-12-24)35(38)39)20-8-19-45-30(37)32-16-7-15-31-26-13-14-27(36(40)41)29-28(26)33-48-34-29/h9-14,25,31H,3-8,15-22H2,1-2H3,(H,32,37)
InChIKeyGPSALGJFMZHXNQ-UHFFFAOYSA-N
XLogP6.25
TPSA229.55 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.68
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dibutoxypropoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate?
The IUPAC name of 3-[2,3-dibutoxypropoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate (CID 59720967) is 3-[2,3-dibutoxypropoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate.
What is the SMILES notation for 3-[2,3-dibutoxypropoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate?
The canonical SMILES for 3-[2,3-dibutoxypropoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate is CCCCOCC(COP(=O)(CCCOC(=O)NCCCNc1ccc([N+](=O)[O-])c2nonc12)Oc1ccc([N+](=O)[O-])cc1)OCCCC.
What is the InChIKey of 3-[2,3-dibutoxypropoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate?
The InChIKey is GPSALGJFMZHXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N6O12P/c1-3-5-17-43-21-25(44-18-6-4-2)22-46-49(42,47-24-11-9-23(10-12-24)35(38)39)20-8-19-45-30(37)32-16-7-15-31-26-13-14-27(36(40)41)29-28(26)33-48-34-29/h9-14,25,31H,3-8,15-22H2,1-2H3,(H,32,37).
What are the key properties of 3-[2,3-dibutoxypropoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate?
3-[2,3-dibutoxypropoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate has a molecular weight of 710.68 g/mol, XLogP of 6.25, 25 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dibutoxypropoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate is sourced from PubChem (CID 59720967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).