methyl 3-[[5-(5-ethynyl-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate

C18H18N2O3 — CID 123491923

IUPACmethyl 3-[[5-(5-ethynyl-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILESC#Cc1ccc(-c2ccc(OCC(C)(C)C(=O)OC)nc2)nc1
InChIInChI=1S/C18H18N2O3/c1-5-13-6-8-15(19-10-13)14-7-9-16(20-11-14)23-12-18(2,3)17(21)22-4/h1,6-11H,12H2,2-4H3
InChIKeyOYTOBYBJMROJBL-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.70
Rot. Bonds5

About methyl 3-[[5-(5-ethynyl-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate

methyl 3-[[5-(5-ethynyl-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate (PubChem CID 123491923) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl 3-[[5-(5-ethynyl-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[5-(5-ethynyl-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate
PubChem CID123491923
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Namemethyl 3-[[5-(5-ethynyl-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILESC#Cc1ccc(-c2ccc(OCC(C)(C)C(=O)OC)nc2)nc1
InChIInChI=1S/C18H18N2O3/c1-5-13-6-8-15(19-10-13)14-7-9-16(20-11-14)23-12-18(2,3)17(21)22-4/h1,6-11H,12H2,2-4H3
InChIKeyOYTOBYBJMROJBL-UHFFFAOYSA-N
XLogP2.70
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(5-ethynyl-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[[5-(5-ethynyl-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate (CID 123491923) is methyl 3-[[5-(5-ethynyl-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[[5-(5-ethynyl-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[[5-(5-ethynyl-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate is C#Cc1ccc(-c2ccc(OCC(C)(C)C(=O)OC)nc2)nc1.
What is the InChIKey of methyl 3-[[5-(5-ethynyl-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The InChIKey is OYTOBYBJMROJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-5-13-6-8-15(19-10-13)14-7-9-16(20-11-14)23-12-18(2,3)17(21)22-4/h1,6-11H,12H2,2-4H3.
What are the key properties of methyl 3-[[5-(5-ethynyl-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
methyl 3-[[5-(5-ethynyl-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate has a molecular weight of 310.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(5-ethynyl-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 123491923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).