[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-methyl-2-(trifluoromethyl)furan-3-carboxylate

C21H16ClF3N2O4 — CID 22940242

IUPAC[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-methyl-2-(trifluoromethyl)furan-3-carboxylate
SMILESCc1cc(C(=O)Oc2cc(Cl)nnc2Oc2c(C)cccc2C2CC2)c(C(F)(F)F)o1
InChIInChI=1S/C21H16ClF3N2O4/c1-10-4-3-5-13(12-6-7-12)17(10)31-19-15(9-16(22)26-27-19)30-20(28)14-8-11(2)29-18(14)21(23,24)25/h3-5,8-9,12H,6-7H2,1-2H3
InChIKeyYKHLMFZXBRRZPK-UHFFFAOYSA-N
MW452.82 g/mol
LogP6.25
Rot. Bonds5

About [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-methyl-2-(trifluoromethyl)furan-3-carboxylate

[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-methyl-2-(trifluoromethyl)furan-3-carboxylate (PubChem CID 22940242) has the molecular formula C21H16ClF3N2O4 and a molecular weight of 452.82 g/mol. Its IUPAC name is [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-methyl-2-(trifluoromethyl)furan-3-carboxylate.

Molecular Properties

Compound Name[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-methyl-2-(trifluoromethyl)furan-3-carboxylate
PubChem CID22940242
Molecular FormulaC21H16ClF3N2O4
Molecular Weight452.82 g/mol
Exact Mass452.08
IUPAC Name[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-methyl-2-(trifluoromethyl)furan-3-carboxylate
SMILESCc1cc(C(=O)Oc2cc(Cl)nnc2Oc2c(C)cccc2C2CC2)c(C(F)(F)F)o1
InChIInChI=1S/C21H16ClF3N2O4/c1-10-4-3-5-13(12-6-7-12)17(10)31-19-15(9-16(22)26-27-19)30-20(28)14-8-11(2)29-18(14)21(23,24)25/h3-5,8-9,12H,6-7H2,1-2H3
InChIKeyYKHLMFZXBRRZPK-UHFFFAOYSA-N
XLogP6.25
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.82
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-methyl-2-(trifluoromethyl)furan-3-carboxylate?
The IUPAC name of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-methyl-2-(trifluoromethyl)furan-3-carboxylate (CID 22940242) is [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-methyl-2-(trifluoromethyl)furan-3-carboxylate.
What is the SMILES notation for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-methyl-2-(trifluoromethyl)furan-3-carboxylate?
The canonical SMILES for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-methyl-2-(trifluoromethyl)furan-3-carboxylate is Cc1cc(C(=O)Oc2cc(Cl)nnc2Oc2c(C)cccc2C2CC2)c(C(F)(F)F)o1.
What is the InChIKey of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-methyl-2-(trifluoromethyl)furan-3-carboxylate?
The InChIKey is YKHLMFZXBRRZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O4/c1-10-4-3-5-13(12-6-7-12)17(10)31-19-15(9-16(22)26-27-19)30-20(28)14-8-11(2)29-18(14)21(23,24)25/h3-5,8-9,12H,6-7H2,1-2H3.
What are the key properties of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-methyl-2-(trifluoromethyl)furan-3-carboxylate?
[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-methyl-2-(trifluoromethyl)furan-3-carboxylate has a molecular weight of 452.82 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-methyl-2-(trifluoromethyl)furan-3-carboxylate is sourced from PubChem (CID 22940242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).