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

C21H16ClFN2O3 — CID 57486519

IUPAC[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-fluorobenzoate
SMILESCc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H16ClFN2O3/c1-12-3-2-4-16(13-5-6-13)19(12)28-20-17(11-18(22)24-25-20)27-21(26)14-7-9-15(23)10-8-14/h2-4,7-11,13H,5-6H2,1H3
InChIKeyZUCZMNHUZAYJDL-UHFFFAOYSA-N
MW398.82 g/mol
LogP5.47
Rot. Bonds5

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

[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-fluorobenzoate (PubChem CID 57486519) has the molecular formula C21H16ClFN2O3 and a molecular weight of 398.82 g/mol. Its IUPAC name is [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-fluorobenzoate
PubChem CID57486519
Molecular FormulaC21H16ClFN2O3
Molecular Weight398.82 g/mol
Exact Mass398.08
IUPAC Name[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-fluorobenzoate
SMILESCc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H16ClFN2O3/c1-12-3-2-4-16(13-5-6-13)19(12)28-20-17(11-18(22)24-25-20)27-21(26)14-7-9-15(23)10-8-14/h2-4,7-11,13H,5-6H2,1H3
InChIKeyZUCZMNHUZAYJDL-UHFFFAOYSA-N
XLogP5.47
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.82
LogP ≤ 55.47
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] 4-fluorobenzoate?
The IUPAC name of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-fluorobenzoate (CID 57486519) is [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-fluorobenzoate.
What is the SMILES notation for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-fluorobenzoate?
The canonical SMILES for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-fluorobenzoate is Cc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1ccc(F)cc1.
What is the InChIKey of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-fluorobenzoate?
The InChIKey is ZUCZMNHUZAYJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O3/c1-12-3-2-4-16(13-5-6-13)19(12)28-20-17(11-18(22)24-25-20)27-21(26)14-7-9-15(23)10-8-14/h2-4,7-11,13H,5-6H2,1H3.
What are the key properties of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-fluorobenzoate?
[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-fluorobenzoate has a molecular weight of 398.82 g/mol, XLogP of 5.47, 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] 4-fluorobenzoate is sourced from PubChem (CID 57486519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).