[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2,3-difluorobenzoate

C21H15ClF2N2O3 — CID 23013947

IUPAC[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2,3-difluorobenzoate
SMILESCc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1cccc(F)c1F
InChIInChI=1S/C21H15ClF2N2O3/c1-11-4-2-5-13(12-8-9-12)19(11)29-20-16(10-17(22)25-26-20)28-21(27)14-6-3-7-15(23)18(14)24/h2-7,10,12H,8-9H2,1H3
InChIKeyJZZCSOWTKGJQRZ-UHFFFAOYSA-N
MW416.81 g/mol
LogP5.61
Rot. Bonds5

About [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2,3-difluorobenzoate

[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2,3-difluorobenzoate (PubChem CID 23013947) has the molecular formula C21H15ClF2N2O3 and a molecular weight of 416.81 g/mol. Its IUPAC name is [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2,3-difluorobenzoate.

Molecular Properties

Compound Name[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2,3-difluorobenzoate
PubChem CID23013947
Molecular FormulaC21H15ClF2N2O3
Molecular Weight416.81 g/mol
Exact Mass416.07
IUPAC Name[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2,3-difluorobenzoate
SMILESCc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1cccc(F)c1F
InChIInChI=1S/C21H15ClF2N2O3/c1-11-4-2-5-13(12-8-9-12)19(11)29-20-16(10-17(22)25-26-20)28-21(27)14-6-3-7-15(23)18(14)24/h2-7,10,12H,8-9H2,1H3
InChIKeyJZZCSOWTKGJQRZ-UHFFFAOYSA-N
XLogP5.61
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.81
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2,3-difluorobenzoate?
The IUPAC name of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2,3-difluorobenzoate (CID 23013947) is [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2,3-difluorobenzoate.
What is the SMILES notation for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2,3-difluorobenzoate?
The canonical SMILES for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2,3-difluorobenzoate is Cc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1cccc(F)c1F.
What is the InChIKey of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2,3-difluorobenzoate?
The InChIKey is JZZCSOWTKGJQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N2O3/c1-11-4-2-5-13(12-8-9-12)19(11)29-20-16(10-17(22)25-26-20)28-21(27)14-6-3-7-15(23)18(14)24/h2-7,10,12H,8-9H2,1H3.
What are the key properties of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2,3-difluorobenzoate?
[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2,3-difluorobenzoate has a molecular weight of 416.81 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2,3-difluorobenzoate is sourced from PubChem (CID 23013947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).