[6-chloro-3-(2-propan-2-ylphenoxy)pyridazin-4-yl] 4-methylbenzoate

C21H19ClN2O3 — CID 57464536

IUPAC[6-chloro-3-(2-propan-2-ylphenoxy)pyridazin-4-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(Cl)nnc2Oc2ccccc2C(C)C)cc1
InChIInChI=1S/C21H19ClN2O3/c1-13(2)16-6-4-5-7-17(16)26-20-18(12-19(22)23-24-20)27-21(25)15-10-8-14(3)9-11-15/h4-13H,1-3H3
InChIKeyAIHAIMGZHFPYOP-UHFFFAOYSA-N
MW382.85 g/mol
LogP5.57
Rot. Bonds5

About [6-chloro-3-(2-propan-2-ylphenoxy)pyridazin-4-yl] 4-methylbenzoate

[6-chloro-3-(2-propan-2-ylphenoxy)pyridazin-4-yl] 4-methylbenzoate (PubChem CID 57464536) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is [6-chloro-3-(2-propan-2-ylphenoxy)pyridazin-4-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[6-chloro-3-(2-propan-2-ylphenoxy)pyridazin-4-yl] 4-methylbenzoate
PubChem CID57464536
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name[6-chloro-3-(2-propan-2-ylphenoxy)pyridazin-4-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(Cl)nnc2Oc2ccccc2C(C)C)cc1
InChIInChI=1S/C21H19ClN2O3/c1-13(2)16-6-4-5-7-17(16)26-20-18(12-19(22)23-24-20)27-21(25)15-10-8-14(3)9-11-15/h4-13H,1-3H3
InChIKeyAIHAIMGZHFPYOP-UHFFFAOYSA-N
XLogP5.57
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.85
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-[4-(6-chloropyridazin-3-yl)oxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 172446984
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

Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-(2-propan-2-ylphenoxy)pyridazin-4-yl] 4-methylbenzoate?
The IUPAC name of [6-chloro-3-(2-propan-2-ylphenoxy)pyridazin-4-yl] 4-methylbenzoate (CID 57464536) is [6-chloro-3-(2-propan-2-ylphenoxy)pyridazin-4-yl] 4-methylbenzoate.
What is the SMILES notation for [6-chloro-3-(2-propan-2-ylphenoxy)pyridazin-4-yl] 4-methylbenzoate?
The canonical SMILES for [6-chloro-3-(2-propan-2-ylphenoxy)pyridazin-4-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2cc(Cl)nnc2Oc2ccccc2C(C)C)cc1.
What is the InChIKey of [6-chloro-3-(2-propan-2-ylphenoxy)pyridazin-4-yl] 4-methylbenzoate?
The InChIKey is AIHAIMGZHFPYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-13(2)16-6-4-5-7-17(16)26-20-18(12-19(22)23-24-20)27-21(25)15-10-8-14(3)9-11-15/h4-13H,1-3H3.
What are the key properties of [6-chloro-3-(2-propan-2-ylphenoxy)pyridazin-4-yl] 4-methylbenzoate?
[6-chloro-3-(2-propan-2-ylphenoxy)pyridazin-4-yl] 4-methylbenzoate has a molecular weight of 382.85 g/mol, XLogP of 5.57, 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-propan-2-ylphenoxy)pyridazin-4-yl] 4-methylbenzoate is sourced from PubChem (CID 57464536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).