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

C27H22N2O4 — CID 6405574

IUPACethyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1c(Oc2ccc(C(C)=O)cc2)nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H22N2O4/c1-3-32-27(31)24-23(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)28-29-26(24)33-22-16-14-19(15-17-22)18(2)30/h4-17H,3H2,1-2H3
InChIKeyYWTXNKKFBPMMRJ-UHFFFAOYSA-N
MW438.48 g/mol
LogP5.98
Rot. Bonds7

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

ethyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate (PubChem CID 6405574) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is ethyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate
PubChem CID6405574
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Nameethyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1c(Oc2ccc(C(C)=O)cc2)nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H22N2O4/c1-3-32-27(31)24-23(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)28-29-26(24)33-22-16-14-19(15-17-22)18(2)30/h4-17H,3H2,1-2H3
InChIKeyYWTXNKKFBPMMRJ-UHFFFAOYSA-N
XLogP5.98
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate?
The IUPAC name of ethyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate (CID 6405574) is ethyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate?
The canonical SMILES for ethyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate is CCOC(=O)c1c(Oc2ccc(C(C)=O)cc2)nnc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate?
The InChIKey is YWTXNKKFBPMMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4/c1-3-32-27(31)24-23(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)28-29-26(24)33-22-16-14-19(15-17-22)18(2)30/h4-17H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate?
ethyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate has a molecular weight of 438.48 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-acetylphenoxy)-5,6-diphenylpyridazine-4-carboxylate is sourced from PubChem (CID 6405574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).