5,6-dinitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate

C28H32N4O10 — CID 76639757

IUPAC5,6-dinitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate
SMILESCOC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C28H32N4O10/c1-20-18-21(2)30-27(29-20)41-25(26(33)39-17-11-10-16-24(42-32(36)37)19-40-31(34)35)28(38-3,22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-9,12-15,18,24-25H,10-11,16-17,19H2,1-3H3
InChIKeyVBGIHVUSWCVBBK-UHFFFAOYSA-N
MW584.58 g/mol
LogP3.93
Rot. Bonds17

About 5,6-dinitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate

5,6-dinitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate (PubChem CID 76639757) has the molecular formula C28H32N4O10 and a molecular weight of 584.58 g/mol. Its IUPAC name is 5,6-dinitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate.

Molecular Properties

Compound Name5,6-dinitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate
PubChem CID76639757
Molecular FormulaC28H32N4O10
Molecular Weight584.58 g/mol
Exact Mass584.21
IUPAC Name5,6-dinitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate
SMILESCOC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C28H32N4O10/c1-20-18-21(2)30-27(29-20)41-25(26(33)39-17-11-10-16-24(42-32(36)37)19-40-31(34)35)28(38-3,22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-9,12-15,18,24-25H,10-11,16-17,19H2,1-3H3
InChIKeyVBGIHVUSWCVBBK-UHFFFAOYSA-N
XLogP3.93
TPSA175.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.58
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dinitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate?
The IUPAC name of 5,6-dinitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate (CID 76639757) is 5,6-dinitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate.
What is the SMILES notation for 5,6-dinitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate?
The canonical SMILES for 5,6-dinitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate is COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of 5,6-dinitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate?
The InChIKey is VBGIHVUSWCVBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O10/c1-20-18-21(2)30-27(29-20)41-25(26(33)39-17-11-10-16-24(42-32(36)37)19-40-31(34)35)28(38-3,22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-9,12-15,18,24-25H,10-11,16-17,19H2,1-3H3.
What are the key properties of 5,6-dinitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate?
5,6-dinitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate has a molecular weight of 584.58 g/mol, XLogP of 3.93, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dinitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate is sourced from PubChem (CID 76639757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).