methyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate

C26H20N2O4 — CID 6417085

IUPACmethyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate
SMILESCOC(=O)c1c(Oc2ccc(C(C)=O)cc2)nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H20N2O4/c1-17(29)18-13-15-21(16-14-18)32-25-23(26(30)31-2)22(19-9-5-3-6-10-19)24(27-28-25)20-11-7-4-8-12-20/h3-16H,1-2H3
InChIKeySCRWLOQYSMFENO-UHFFFAOYSA-N
MW424.46 g/mol
LogP5.59
Rot. Bonds6

About methyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate

methyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate (PubChem CID 6417085) has the molecular formula C26H20N2O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is methyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate
PubChem CID6417085
Molecular FormulaC26H20N2O4
Molecular Weight424.46 g/mol
Exact Mass424.14
IUPAC Namemethyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate
SMILESCOC(=O)c1c(Oc2ccc(C(C)=O)cc2)nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H20N2O4/c1-17(29)18-13-15-21(16-14-18)32-25-23(26(30)31-2)22(19-9-5-3-6-10-19)24(27-28-25)20-11-7-4-8-12-20/h3-16H,1-2H3
InChIKeySCRWLOQYSMFENO-UHFFFAOYSA-N
XLogP5.59
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate?
The IUPAC name of methyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate (CID 6417085) is methyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate.
What is the SMILES notation for methyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate?
The canonical SMILES for methyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate is COC(=O)c1c(Oc2ccc(C(C)=O)cc2)nnc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of methyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate?
The InChIKey is SCRWLOQYSMFENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4/c1-17(29)18-13-15-21(16-14-18)32-25-23(26(30)31-2)22(19-9-5-3-6-10-19)24(27-28-25)20-11-7-4-8-12-20/h3-16H,1-2H3.
What are the key properties of methyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate?
methyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate has a molecular weight of 424.46 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate is sourced from PubChem (CID 6417085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).