1-(5,6-dinitrooxyhexoxycarbonyloxy)ethyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate

C31H36N4O13 — CID 76639752

IUPAC1-(5,6-dinitrooxyhexoxycarbonyloxy)ethyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate
SMILESCOC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)OC(C)OC(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C31H36N4O13/c1-21-19-22(2)33-29(32-21)47-27(31(42-4,24-13-7-5-8-14-24)25-15-9-6-10-16-25)28(36)45-23(3)46-30(37)43-18-12-11-17-26(48-35(40)41)20-44-34(38)39/h5-10,13-16,19,23,26-27H,11-12,17-18,20H2,1-4H3
InChIKeySHRZXNFFPOLKDA-UHFFFAOYSA-N
MW672.64 g/mol
LogP4.43
Rot. Bonds19

About 1-(5,6-dinitrooxyhexoxycarbonyloxy)ethyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate

1-(5,6-dinitrooxyhexoxycarbonyloxy)ethyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate (PubChem CID 76639752) has the molecular formula C31H36N4O13 and a molecular weight of 672.64 g/mol. Its IUPAC name is 1-(5,6-dinitrooxyhexoxycarbonyloxy)ethyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate.

Molecular Properties

Compound Name1-(5,6-dinitrooxyhexoxycarbonyloxy)ethyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate
PubChem CID76639752
Molecular FormulaC31H36N4O13
Molecular Weight672.64 g/mol
Exact Mass672.23
IUPAC Name1-(5,6-dinitrooxyhexoxycarbonyloxy)ethyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate
SMILESCOC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)OC(C)OC(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C31H36N4O13/c1-21-19-22(2)33-29(32-21)47-27(31(42-4,24-13-7-5-8-14-24)25-15-9-6-10-16-25)28(36)45-23(3)46-30(37)43-18-12-11-17-26(48-35(40)41)20-44-34(38)39/h5-10,13-16,19,23,26-27H,11-12,17-18,20H2,1-4H3
InChIKeySHRZXNFFPOLKDA-UHFFFAOYSA-N
XLogP4.43
TPSA210.81 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.64
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dinitrooxyhexoxycarbonyloxy)ethyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate?
The IUPAC name of 1-(5,6-dinitrooxyhexoxycarbonyloxy)ethyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate (CID 76639752) is 1-(5,6-dinitrooxyhexoxycarbonyloxy)ethyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate.
What is the SMILES notation for 1-(5,6-dinitrooxyhexoxycarbonyloxy)ethyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate?
The canonical SMILES for 1-(5,6-dinitrooxyhexoxycarbonyloxy)ethyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate is COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)OC(C)OC(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of 1-(5,6-dinitrooxyhexoxycarbonyloxy)ethyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate?
The InChIKey is SHRZXNFFPOLKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O13/c1-21-19-22(2)33-29(32-21)47-27(31(42-4,24-13-7-5-8-14-24)25-15-9-6-10-16-25)28(36)45-23(3)46-30(37)43-18-12-11-17-26(48-35(40)41)20-44-34(38)39/h5-10,13-16,19,23,26-27H,11-12,17-18,20H2,1-4H3.
What are the key properties of 1-(5,6-dinitrooxyhexoxycarbonyloxy)ethyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate?
1-(5,6-dinitrooxyhexoxycarbonyloxy)ethyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate has a molecular weight of 672.64 g/mol, XLogP of 4.43, 19 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dinitrooxyhexoxycarbonyloxy)ethyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate is sourced from PubChem (CID 76639752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).