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

C22H19ClN2O3 — CID 57464513

IUPAC[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(Cl)nnc2Oc2c(C)cccc2C2CC2)cc1
InChIInChI=1S/C22H19ClN2O3/c1-13-6-8-16(9-7-13)22(26)27-18-12-19(23)24-25-21(18)28-20-14(2)4-3-5-17(20)15-10-11-15/h3-9,12,15H,10-11H2,1-2H3
InChIKeyYYMDWGQAXMPNQX-UHFFFAOYSA-N
MW394.86 g/mol
LogP5.64
Rot. Bonds5

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

[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-methylbenzoate (PubChem CID 57464513) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-methylbenzoate
PubChem CID57464513
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC Name[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(Cl)nnc2Oc2c(C)cccc2C2CC2)cc1
InChIInChI=1S/C22H19ClN2O3/c1-13-6-8-16(9-7-13)22(26)27-18-12-19(23)24-25-21(18)28-20-14(2)4-3-5-17(20)15-10-11-15/h3-9,12,15H,10-11H2,1-2H3
InChIKeyYYMDWGQAXMPNQX-UHFFFAOYSA-N
XLogP5.64
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.86
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Benzoyloxy-3-chloro-6-phenyl-pyridazine
CID 6401415
[6-Chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2,6-difluorobenzoate
CID 22939922
[6-Chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-(trifluoromethyl)benzoate
CID 22940148
[6-Chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate
CID 22940179
[6-Chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-methyl-2-(trifluoromethyl)furan-3-carboxylate
CID 22940242
[6-Chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-fluoro-4-methylbenzoate
CID 23013698
[6-Chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,5-difluorobenzoate
CID 23013705
[6-Chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-fluoro-3-(trifluoromethyl)benzoate
CID 23013932
[6-Chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2,3-difluorobenzoate
CID 23013947
[6-Chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-fluorobenzoate
CID 23014013
[6-Chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-difluorobenzoate
CID 23014046
[6-Chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-chloro-6-fluorobenzoate
CID 23014164

Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-methylbenzoate?
The IUPAC name of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-methylbenzoate (CID 57464513) is [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-methylbenzoate.
What is the SMILES notation for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-methylbenzoate?
The canonical SMILES for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2cc(Cl)nnc2Oc2c(C)cccc2C2CC2)cc1.
What is the InChIKey of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-methylbenzoate?
The InChIKey is YYMDWGQAXMPNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-13-6-8-16(9-7-13)22(26)27-18-12-19(23)24-25-21(18)28-20-14(2)4-3-5-17(20)15-10-11-15/h3-9,12,15H,10-11H2,1-2H3.
What are the key properties of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-methylbenzoate?
[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-methylbenzoate has a molecular weight of 394.86 g/mol, XLogP of 5.64, 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-methylbenzoate is sourced from PubChem (CID 57464513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).