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

C21H15ClF2N2O3 — CID 23014046

IUPAC[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-difluorobenzoate
SMILESCc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C21H15ClF2N2O3/c1-11-3-2-4-14(12-5-6-12)19(11)29-20-17(10-18(22)25-26-20)28-21(27)13-7-8-15(23)16(24)9-13/h2-4,7-10,12H,5-6H2,1H3
InChIKeyAJWHYAGGDUKPFG-UHFFFAOYSA-N
MW416.81 g/mol
LogP5.61
Rot. Bonds5

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

[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-difluorobenzoate (PubChem CID 23014046) 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] 3,4-difluorobenzoate.

Molecular Properties

Compound Name[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-difluorobenzoate
PubChem CID23014046
Molecular FormulaC21H15ClF2N2O3
Molecular Weight416.81 g/mol
Exact Mass416.07
IUPAC Name[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-difluorobenzoate
SMILESCc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C21H15ClF2N2O3/c1-11-3-2-4-14(12-5-6-12)19(11)29-20-17(10-18(22)25-26-20)28-21(27)13-7-8-15(23)16(24)9-13/h2-4,7-10,12H,5-6H2,1H3
InChIKeyAJWHYAGGDUKPFG-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] 3,4-difluorobenzoate?
The IUPAC name of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-difluorobenzoate (CID 23014046) is [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-difluorobenzoate.
What is the SMILES notation for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-difluorobenzoate?
The canonical SMILES for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-difluorobenzoate is Cc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-difluorobenzoate?
The InChIKey is AJWHYAGGDUKPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N2O3/c1-11-3-2-4-14(12-5-6-12)19(11)29-20-17(10-18(22)25-26-20)28-21(27)13-7-8-15(23)16(24)9-13/h2-4,7-10,12H,5-6H2,1H3.
What are the key properties of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-difluorobenzoate?
[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-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] 3,4-difluorobenzoate is sourced from PubChem (CID 23014046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).