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

C28H33N3O7 — CID 76639746

IUPAC6-nitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate
SMILESCOC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)OCCCCCCO[N+](=O)[O-]
InChIInChI=1S/C28H33N3O7/c1-21-20-22(2)30-27(29-21)38-25(26(32)36-18-12-4-5-13-19-37-31(33)34)28(35-3,23-14-8-6-9-15-23)24-16-10-7-11-17-24/h6-11,14-17,20,25H,4-5,12-13,18-19H2,1-3H3
InChIKeyXONGWDPMWAAVEO-UHFFFAOYSA-N
MW523.59 g/mol
LogP4.74
Rot. Bonds15

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

6-nitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate (PubChem CID 76639746) has the molecular formula C28H33N3O7 and a molecular weight of 523.59 g/mol. Its IUPAC name is 6-nitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate.

Molecular Properties

Compound Name6-nitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate
PubChem CID76639746
Molecular FormulaC28H33N3O7
Molecular Weight523.59 g/mol
Exact Mass523.23
IUPAC Name6-nitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate
SMILESCOC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)OCCCCCCO[N+](=O)[O-]
InChIInChI=1S/C28H33N3O7/c1-21-20-22(2)30-27(29-21)38-25(26(32)36-18-12-4-5-13-19-37-31(33)34)28(35-3,23-14-8-6-9-15-23)24-16-10-7-11-17-24/h6-11,14-17,20,25H,4-5,12-13,18-19H2,1-3H3
InChIKeyXONGWDPMWAAVEO-UHFFFAOYSA-N
XLogP4.74
TPSA122.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 6-nitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate?
The IUPAC name of 6-nitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate (CID 76639746) is 6-nitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate.
What is the SMILES notation for 6-nitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate?
The canonical SMILES for 6-nitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate is COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)OCCCCCCO[N+](=O)[O-].
What is the InChIKey of 6-nitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate?
The InChIKey is XONGWDPMWAAVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O7/c1-21-20-22(2)30-27(29-21)38-25(26(32)36-18-12-4-5-13-19-37-31(33)34)28(35-3,23-14-8-6-9-15-23)24-16-10-7-11-17-24/h6-11,14-17,20,25H,4-5,12-13,18-19H2,1-3H3.
What are the key properties of 6-nitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate?
6-nitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate has a molecular weight of 523.59 g/mol, XLogP of 4.74, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate is sourced from PubChem (CID 76639746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).