4-nitrooxybutyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate

C26H29N3O9 — CID 143585440

IUPAC4-nitrooxybutyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate
SMILESCOc1cc(OC)nc(OC(C(=O)OCCCCO[N+](=O)[O-])C(OC)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C26H29N3O9/c1-33-21-18-22(34-2)28-25(27-21)38-23(24(30)36-16-10-11-17-37-29(31)32)26(35-3,19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15,18,23H,10-11,16-17H2,1-3H3
InChIKeyYKVCYYDQTFPDFZ-UHFFFAOYSA-N
MW527.53 g/mol
LogP3.36
Rot. Bonds15

About 4-nitrooxybutyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate

4-nitrooxybutyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate (PubChem CID 143585440) has the molecular formula C26H29N3O9 and a molecular weight of 527.53 g/mol. Its IUPAC name is 4-nitrooxybutyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate.

Molecular Properties

Compound Name4-nitrooxybutyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate
PubChem CID143585440
Molecular FormulaC26H29N3O9
Molecular Weight527.53 g/mol
Exact Mass527.19
IUPAC Name4-nitrooxybutyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate
SMILESCOc1cc(OC)nc(OC(C(=O)OCCCCO[N+](=O)[O-])C(OC)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C26H29N3O9/c1-33-21-18-22(34-2)28-25(27-21)38-23(24(30)36-16-10-11-17-37-29(31)32)26(35-3,19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15,18,23H,10-11,16-17H2,1-3H3
InChIKeyYKVCYYDQTFPDFZ-UHFFFAOYSA-N
XLogP3.36
TPSA141.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.53
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 4-nitrooxybutyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate?
The IUPAC name of 4-nitrooxybutyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate (CID 143585440) is 4-nitrooxybutyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate.
What is the SMILES notation for 4-nitrooxybutyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate?
The canonical SMILES for 4-nitrooxybutyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate is COc1cc(OC)nc(OC(C(=O)OCCCCO[N+](=O)[O-])C(OC)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 4-nitrooxybutyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate?
The InChIKey is YKVCYYDQTFPDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O9/c1-33-21-18-22(34-2)28-25(27-21)38-23(24(30)36-16-10-11-17-37-29(31)32)26(35-3,19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15,18,23H,10-11,16-17H2,1-3H3.
What are the key properties of 4-nitrooxybutyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate?
4-nitrooxybutyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate has a molecular weight of 527.53 g/mol, XLogP of 3.36, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate is sourced from PubChem (CID 143585440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).