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

C21H15Cl3N2O3 — CID 23014006

IUPAC[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-dichlorobenzoate
SMILESCc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H15Cl3N2O3/c1-11-3-2-4-14(12-5-6-12)19(11)29-20-17(10-18(24)25-26-20)28-21(27)13-7-8-15(22)16(23)9-13/h2-4,7-10,12H,5-6H2,1H3
InChIKeyKEWWXEVQXOWGGY-UHFFFAOYSA-N
MW449.72 g/mol
LogP6.63
Rot. Bonds5

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

[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-dichlorobenzoate (PubChem CID 23014006) has the molecular formula C21H15Cl3N2O3 and a molecular weight of 449.72 g/mol. Its IUPAC name is [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-dichlorobenzoate
PubChem CID23014006
Molecular FormulaC21H15Cl3N2O3
Molecular Weight449.72 g/mol
Exact Mass448.01
IUPAC Name[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-dichlorobenzoate
SMILESCc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H15Cl3N2O3/c1-11-3-2-4-14(12-5-6-12)19(11)29-20-17(10-18(24)25-26-20)28-21(27)13-7-8-15(22)16(23)9-13/h2-4,7-10,12H,5-6H2,1H3
InChIKeyKEWWXEVQXOWGGY-UHFFFAOYSA-N
XLogP6.63
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.72
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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
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] 3,4-difluorobenzoate
CID 23014046
[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-fluorobenzoate
CID 57486519
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-bromo-2-methylbenzoate
CID 57486531
[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
[6-chloro-3-(2-methylphenoxy)pyridazin-4-yl] 4-methylbenzoate
CID 57464521
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

Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-dichlorobenzoate?
The IUPAC name of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-dichlorobenzoate (CID 23014006) is [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-dichlorobenzoate.
What is the SMILES notation for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-dichlorobenzoate?
The canonical SMILES for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-dichlorobenzoate is Cc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-dichlorobenzoate?
The InChIKey is KEWWXEVQXOWGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3N2O3/c1-11-3-2-4-14(12-5-6-12)19(11)29-20-17(10-18(24)25-26-20)28-21(27)13-7-8-15(22)16(23)9-13/h2-4,7-10,12H,5-6H2,1H3.
What are the key properties of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-dichlorobenzoate?
[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-dichlorobenzoate has a molecular weight of 449.72 g/mol, XLogP of 6.63, 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] 3,4-dichlorobenzoate is sourced from PubChem (CID 23014006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).