[3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl benzoate

C25H18Cl2N6O6 — CID 25230688

IUPAC[3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl benzoate
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(COC(=O)c2ccccc2)c1=O
InChIInChI=1S/C25H18Cl2N6O6/c1-13(2)16-10-20(31-32(23(16)35)12-38-24(36)14-6-4-3-5-7-14)39-21-17(26)8-15(9-18(21)27)33-25(37)29-22(34)19(11-28)30-33/h3-10,13H,12H2,1-2H3,(H,29,34,37)
InChIKeyIIQSPBCWLATTCG-UHFFFAOYSA-N
MW569.36 g/mol
LogP3.39
Rot. Bonds7

About [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl benzoate

[3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl benzoate (PubChem CID 25230688) has the molecular formula C25H18Cl2N6O6 and a molecular weight of 569.36 g/mol. Its IUPAC name is [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl benzoate.

Molecular Properties

Compound Name[3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl benzoate
PubChem CID25230688
Molecular FormulaC25H18Cl2N6O6
Molecular Weight569.36 g/mol
Exact Mass568.07
IUPAC Name[3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl benzoate
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(COC(=O)c2ccccc2)c1=O
InChIInChI=1S/C25H18Cl2N6O6/c1-13(2)16-10-20(31-32(23(16)35)12-38-24(36)14-6-4-3-5-7-14)39-21-17(26)8-15(9-18(21)27)33-25(37)29-22(34)19(11-28)30-33/h3-10,13H,12H2,1-2H3,(H,29,34,37)
InChIKeyIIQSPBCWLATTCG-UHFFFAOYSA-N
XLogP3.39
TPSA161.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl benzoate?
The IUPAC name of [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl benzoate (CID 25230688) is [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl benzoate.
What is the SMILES notation for [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl benzoate?
The canonical SMILES for [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl benzoate is CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(COC(=O)c2ccccc2)c1=O.
What is the InChIKey of [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl benzoate?
The InChIKey is IIQSPBCWLATTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N6O6/c1-13(2)16-10-20(31-32(23(16)35)12-38-24(36)14-6-4-3-5-7-14)39-21-17(26)8-15(9-18(21)27)33-25(37)29-22(34)19(11-28)30-33/h3-10,13H,12H2,1-2H3,(H,29,34,37).
What are the key properties of [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl benzoate?
[3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl benzoate has a molecular weight of 569.36 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl benzoate is sourced from PubChem (CID 25230688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).