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

C22H18BrClN2O3 — CID 57486531

IUPAC[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-bromo-2-methylbenzoate
SMILESCc1cc(Br)ccc1C(=O)Oc1cc(Cl)nnc1Oc1c(C)cccc1C1CC1
InChIInChI=1S/C22H18BrClN2O3/c1-12-4-3-5-17(14-6-7-14)20(12)29-21-18(11-19(24)25-26-21)28-22(27)16-9-8-15(23)10-13(16)2/h3-5,8-11,14H,6-7H2,1-2H3
InChIKeyIXFSEUOLMAGJRB-UHFFFAOYSA-N
MW473.75 g/mol
LogP6.40
Rot. Bonds5

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

[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-bromo-2-methylbenzoate (PubChem CID 57486531) has the molecular formula C22H18BrClN2O3 and a molecular weight of 473.75 g/mol. Its IUPAC name is [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-bromo-2-methylbenzoate.

Molecular Properties

Compound Name[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-bromo-2-methylbenzoate
PubChem CID57486531
Molecular FormulaC22H18BrClN2O3
Molecular Weight473.75 g/mol
Exact Mass472.02
IUPAC Name[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-bromo-2-methylbenzoate
SMILESCc1cc(Br)ccc1C(=O)Oc1cc(Cl)nnc1Oc1c(C)cccc1C1CC1
InChIInChI=1S/C22H18BrClN2O3/c1-12-4-3-5-17(14-6-7-14)20(12)29-21-18(11-19(24)25-26-21)28-22(27)16-9-8-15(23)10-13(16)2/h3-5,8-11,14H,6-7H2,1-2H3
InChIKeyIXFSEUOLMAGJRB-UHFFFAOYSA-N
XLogP6.40
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.75
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,2-dicarboxylate
CID 87670396
[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-methylbenzoate
CID 57464513
[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-chlorobenzoate
CID 57486476
[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-dichlorobenzoate
CID 23014006
3-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl]oxycarbonylbenzoic acid
CID 174458770
[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-fluorobenzoate
CID 57486519
[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] 3-hydroxypyrrolidine-1-carboxylate
CID 57486562
bis[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] benzene-1,3-disulfonate
CID 22940247
[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-chlorobenzenesulfonate
CID 22940080
1-O-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-O-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] benzene-1,2-disulfonate
CID 23013731
[6-chloro-3-(2-methylphenoxy)pyridazin-4-yl] 4-methylbenzoate
CID 57464521

Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-bromo-2-methylbenzoate?
The IUPAC name of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-bromo-2-methylbenzoate (CID 57486531) is [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-bromo-2-methylbenzoate.
What is the SMILES notation for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-bromo-2-methylbenzoate?
The canonical SMILES for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-bromo-2-methylbenzoate is Cc1cc(Br)ccc1C(=O)Oc1cc(Cl)nnc1Oc1c(C)cccc1C1CC1.
What is the InChIKey of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-bromo-2-methylbenzoate?
The InChIKey is IXFSEUOLMAGJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClN2O3/c1-12-4-3-5-17(14-6-7-14)20(12)29-21-18(11-19(24)25-26-21)28-22(27)16-9-8-15(23)10-13(16)2/h3-5,8-11,14H,6-7H2,1-2H3.
What are the key properties of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-bromo-2-methylbenzoate?
[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-bromo-2-methylbenzoate has a molecular weight of 473.75 g/mol, XLogP of 6.40, 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-bromo-2-methylbenzoate is sourced from PubChem (CID 57486531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).