methyl 2-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethoxy]acetate

C23H20FN3O4 — CID 154644622

IUPACmethyl 2-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethoxy]acetate
SMILESCOC(=O)COCCOc1nc(-c2ncccc2C)cc(-c2ccc(F)cc2)c1C#N
InChIInChI=1S/C23H20FN3O4/c1-15-4-3-9-26-22(15)20-12-18(16-5-7-17(24)8-6-16)19(13-25)23(27-20)31-11-10-30-14-21(28)29-2/h3-9,12H,10-11,14H2,1-2H3
InChIKeyZOURCZJBMCGYSP-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.70
Rot. Bonds8

About methyl 2-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethoxy]acetate

methyl 2-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethoxy]acetate (PubChem CID 154644622) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is methyl 2-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethoxy]acetate
PubChem CID154644622
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC Namemethyl 2-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethoxy]acetate
SMILESCOC(=O)COCCOc1nc(-c2ncccc2C)cc(-c2ccc(F)cc2)c1C#N
InChIInChI=1S/C23H20FN3O4/c1-15-4-3-9-26-22(15)20-12-18(16-5-7-17(24)8-6-16)19(13-25)23(27-20)31-11-10-30-14-21(28)29-2/h3-9,12H,10-11,14H2,1-2H3
InChIKeyZOURCZJBMCGYSP-UHFFFAOYSA-N
XLogP3.70
TPSA94.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethoxy]acetate?
The IUPAC name of methyl 2-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethoxy]acetate (CID 154644622) is methyl 2-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethoxy]acetate.
What is the SMILES notation for methyl 2-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethoxy]acetate?
The canonical SMILES for methyl 2-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethoxy]acetate is COC(=O)COCCOc1nc(-c2ncccc2C)cc(-c2ccc(F)cc2)c1C#N.
What is the InChIKey of methyl 2-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethoxy]acetate?
The InChIKey is ZOURCZJBMCGYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4/c1-15-4-3-9-26-22(15)20-12-18(16-5-7-17(24)8-6-16)19(13-25)23(27-20)31-11-10-30-14-21(28)29-2/h3-9,12H,10-11,14H2,1-2H3.
What are the key properties of methyl 2-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethoxy]acetate?
methyl 2-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethoxy]acetate has a molecular weight of 421.43 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethoxy]acetate is sourced from PubChem (CID 154644622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).