methyl 3-[[4-cyano-6-(3-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate

C20H14N4O6 — CID 24859326

IUPACmethyl 3-[[4-cyano-6-(3-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(Oc2nc(C#N)nc(Oc3cccc(C(=O)OC)c3)n2)c1
InChIInChI=1S/C20H14N4O6/c1-27-17(25)12-5-3-7-14(9-12)29-19-22-16(11-21)23-20(24-19)30-15-8-4-6-13(10-15)18(26)28-2/h3-10H,1-2H3
InChIKeyOTCAZHKTJQGWJC-UHFFFAOYSA-N
MW406.35 g/mol
LogP2.90
Rot. Bonds6

About methyl 3-[[4-cyano-6-(3-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate

methyl 3-[[4-cyano-6-(3-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate (PubChem CID 24859326) has the molecular formula C20H14N4O6 and a molecular weight of 406.35 g/mol. Its IUPAC name is methyl 3-[[4-cyano-6-(3-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-cyano-6-(3-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
PubChem CID24859326
Molecular FormulaC20H14N4O6
Molecular Weight406.35 g/mol
Exact Mass406.09
IUPAC Namemethyl 3-[[4-cyano-6-(3-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(Oc2nc(C#N)nc(Oc3cccc(C(=O)OC)c3)n2)c1
InChIInChI=1S/C20H14N4O6/c1-27-17(25)12-5-3-7-14(9-12)29-19-22-16(11-21)23-20(24-19)30-15-8-4-6-13(10-15)18(26)28-2/h3-10H,1-2H3
InChIKeyOTCAZHKTJQGWJC-UHFFFAOYSA-N
XLogP2.90
TPSA133.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-cyano-6-(3-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate?
The IUPAC name of methyl 3-[[4-cyano-6-(3-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate (CID 24859326) is methyl 3-[[4-cyano-6-(3-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate.
What is the SMILES notation for methyl 3-[[4-cyano-6-(3-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate?
The canonical SMILES for methyl 3-[[4-cyano-6-(3-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate is COC(=O)c1cccc(Oc2nc(C#N)nc(Oc3cccc(C(=O)OC)c3)n2)c1.
What is the InChIKey of methyl 3-[[4-cyano-6-(3-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate?
The InChIKey is OTCAZHKTJQGWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O6/c1-27-17(25)12-5-3-7-14(9-12)29-19-22-16(11-21)23-20(24-19)30-15-8-4-6-13(10-15)18(26)28-2/h3-10H,1-2H3.
What are the key properties of methyl 3-[[4-cyano-6-(3-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate?
methyl 3-[[4-cyano-6-(3-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate has a molecular weight of 406.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-cyano-6-(3-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate is sourced from PubChem (CID 24859326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).