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

C22H16ClF3N2O3 — CID 22940148

IUPAC[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-(trifluoromethyl)benzoate
SMILESCc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16ClF3N2O3/c1-12-4-2-7-16(13-8-9-13)19(12)31-20-17(11-18(23)27-28-20)30-21(29)14-5-3-6-15(10-14)22(24,25)26/h2-7,10-11,13H,8-9H2,1H3
InChIKeyKTPOTCPJIRGASA-UHFFFAOYSA-N
MW448.83 g/mol
LogP6.35
Rot. Bonds5

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

[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-(trifluoromethyl)benzoate (PubChem CID 22940148) has the molecular formula C22H16ClF3N2O3 and a molecular weight of 448.83 g/mol. Its IUPAC name is [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-(trifluoromethyl)benzoate
PubChem CID22940148
Molecular FormulaC22H16ClF3N2O3
Molecular Weight448.83 g/mol
Exact Mass448.08
IUPAC Name[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-(trifluoromethyl)benzoate
SMILESCc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16ClF3N2O3/c1-12-4-2-7-16(13-8-9-13)19(12)31-20-17(11-18(23)27-28-20)30-21(29)14-5-3-6-15(10-14)22(24,25)26/h2-7,10-11,13H,8-9H2,1H3
InChIKeyKTPOTCPJIRGASA-UHFFFAOYSA-N
XLogP6.35
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.83
LogP ≤ 56.35
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-(trifluoromethyl)benzoate?
The IUPAC name of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-(trifluoromethyl)benzoate (CID 22940148) is [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-(trifluoromethyl)benzoate is Cc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-(trifluoromethyl)benzoate?
The InChIKey is KTPOTCPJIRGASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2O3/c1-12-4-2-7-16(13-8-9-13)19(12)31-20-17(11-18(23)27-28-20)30-21(29)14-5-3-6-15(10-14)22(24,25)26/h2-7,10-11,13H,8-9H2,1H3.
What are the key properties of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-(trifluoromethyl)benzoate?
[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-(trifluoromethyl)benzoate has a molecular weight of 448.83 g/mol, XLogP of 6.35, 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-(trifluoromethyl)benzoate is sourced from PubChem (CID 22940148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).