bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,2-dicarboxylate

C36H28Cl2N4O6 — CID 87670396

IUPACbis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,2-dicarboxylate
SMILESCc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1ccccc1C(=O)Oc1cc(Cl)nnc1Oc1c(C)cccc1C1CC1
InChIInChI=1S/C36H28Cl2N4O6/c1-19-7-5-11-23(21-13-14-21)31(19)47-33-27(17-29(37)39-41-33)45-35(43)25-9-3-4-10-26(25)36(44)46-28-18-30(38)40-42-34(28)48-32-20(2)8-6-12-24(32)22-15-16-22/h3-12,17-18,21-22H,13-16H2,1-2H3
InChIKeyLJRUBJVWSWEUCV-UHFFFAOYSA-N
MW683.55 g/mol
LogP8.97
Rot. Bonds10

About bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,2-dicarboxylate

bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,2-dicarboxylate (PubChem CID 87670396) has the molecular formula C36H28Cl2N4O6 and a molecular weight of 683.55 g/mol. Its IUPAC name is bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,2-dicarboxylate
PubChem CID87670396
Molecular FormulaC36H28Cl2N4O6
Molecular Weight683.55 g/mol
Exact Mass682.14
IUPAC Namebis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,2-dicarboxylate
SMILESCc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1ccccc1C(=O)Oc1cc(Cl)nnc1Oc1c(C)cccc1C1CC1
InChIInChI=1S/C36H28Cl2N4O6/c1-19-7-5-11-23(21-13-14-21)31(19)47-33-27(17-29(37)39-41-33)45-35(43)25-9-3-4-10-26(25)36(44)46-28-18-30(38)40-42-34(28)48-32-20(2)8-6-12-24(32)22-15-16-22/h3-12,17-18,21-22H,13-16H2,1-2H3
InChIKeyLJRUBJVWSWEUCV-UHFFFAOYSA-N
XLogP8.97
TPSA122.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.55
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,2-dicarboxylate (CID 87670396) is bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,2-dicarboxylate is Cc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1ccccc1C(=O)Oc1cc(Cl)nnc1Oc1c(C)cccc1C1CC1.
What is the InChIKey of bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,2-dicarboxylate?
The InChIKey is LJRUBJVWSWEUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28Cl2N4O6/c1-19-7-5-11-23(21-13-14-21)31(19)47-33-27(17-29(37)39-41-33)45-35(43)25-9-3-4-10-26(25)36(44)46-28-18-30(38)40-42-34(28)48-32-20(2)8-6-12-24(32)22-15-16-22/h3-12,17-18,21-22H,13-16H2,1-2H3.
What are the key properties of bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,2-dicarboxylate?
bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,2-dicarboxylate has a molecular weight of 683.55 g/mol, XLogP of 8.97, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 87670396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).