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

C25H31N6O12P — CID 59720970

IUPAC3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate
SMILESCC1(C)OCC(COP(=O)(CCCOC(=O)NCCCNc2ccc([N+](=O)[O-])c3nonc23)Oc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C25H31N6O12P/c1-25(2)39-15-19(41-25)16-40-44(37,42-18-7-5-17(6-8-18)30(33)34)14-4-13-38-24(32)27-12-3-11-26-20-9-10-21(31(35)36)23-22(20)28-43-29-23/h5-10,19,26H,3-4,11-16H2,1-2H3,(H,27,32)
InChIKeyACRNSEXIPZLWKY-UHFFFAOYSA-N
MW638.53 g/mol
LogP4.40
Rot. Bonds16

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

3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate (PubChem CID 59720970) has the molecular formula C25H31N6O12P and a molecular weight of 638.53 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate.

Molecular Properties

Compound Name3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate
PubChem CID59720970
Molecular FormulaC25H31N6O12P
Molecular Weight638.53 g/mol
Exact Mass638.17
IUPAC Name3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate
SMILESCC1(C)OCC(COP(=O)(CCCOC(=O)NCCCNc2ccc([N+](=O)[O-])c3nonc23)Oc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C25H31N6O12P/c1-25(2)39-15-19(41-25)16-40-44(37,42-18-7-5-17(6-8-18)30(33)34)14-4-13-38-24(32)27-12-3-11-26-20-9-10-21(31(35)36)23-22(20)28-43-29-23/h5-10,19,26H,3-4,11-16H2,1-2H3,(H,27,32)
InChIKeyACRNSEXIPZLWKY-UHFFFAOYSA-N
XLogP4.40
TPSA229.55 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.53
LogP ≤ 54.40
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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate?
The IUPAC name of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate (CID 59720970) is 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(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-dimethyl-1,3-dioxolan-4-yl)methoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate?
The canonical SMILES for 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate is CC1(C)OCC(COP(=O)(CCCOC(=O)NCCCNc2ccc([N+](=O)[O-])c3nonc23)Oc2ccc([N+](=O)[O-])cc2)O1.
What is the InChIKey of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate?
The InChIKey is ACRNSEXIPZLWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N6O12P/c1-25(2)39-15-19(41-25)16-40-44(37,42-18-7-5-17(6-8-18)30(33)34)14-4-13-38-24(32)27-12-3-11-26-20-9-10-21(31(35)36)23-22(20)28-43-29-23/h5-10,19,26H,3-4,11-16H2,1-2H3,(H,27,32).
What are the key properties of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate?
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate has a molecular weight of 638.53 g/mol, XLogP of 4.40, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate is sourced from PubChem (CID 59720970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).