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

C22H17ClN2O5 — CID 174458770

IUPAC3-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl]oxycarbonylbenzoic acid
SMILESCc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C22H17ClN2O5/c1-12-4-2-7-16(13-8-9-13)19(12)30-20-17(11-18(23)24-25-20)29-22(28)15-6-3-5-14(10-15)21(26)27/h2-7,10-11,13H,8-9H2,1H3,(H,26,27)
InChIKeyUWYSJGSRSOLWAE-UHFFFAOYSA-N
MW424.84 g/mol
LogP5.03
Rot. Bonds6

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

3-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl]oxycarbonylbenzoic acid (PubChem CID 174458770) has the molecular formula C22H17ClN2O5 and a molecular weight of 424.84 g/mol. Its IUPAC name is 3-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl]oxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl]oxycarbonylbenzoic acid
PubChem CID174458770
Molecular FormulaC22H17ClN2O5
Molecular Weight424.84 g/mol
Exact Mass424.08
IUPAC Name3-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl]oxycarbonylbenzoic acid
SMILESCc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C22H17ClN2O5/c1-12-4-2-7-16(13-8-9-13)19(12)30-20-17(11-18(23)24-25-20)29-22(28)15-6-3-5-14(10-15)21(26)27/h2-7,10-11,13H,8-9H2,1H3,(H,26,27)
InChIKeyUWYSJGSRSOLWAE-UHFFFAOYSA-N
XLogP5.03
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.84
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3,4-dichlorobenzoate
CID 23014006
[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-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 3-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl]oxycarbonylbenzoic acid?
The IUPAC name of 3-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl]oxycarbonylbenzoic acid (CID 174458770) is 3-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl]oxycarbonylbenzoic acid.
What is the SMILES notation for 3-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl]oxycarbonylbenzoic acid?
The canonical SMILES for 3-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl]oxycarbonylbenzoic acid is Cc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl]oxycarbonylbenzoic acid?
The InChIKey is UWYSJGSRSOLWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O5/c1-12-4-2-7-16(13-8-9-13)19(12)30-20-17(11-18(23)24-25-20)29-22(28)15-6-3-5-14(10-15)21(26)27/h2-7,10-11,13H,8-9H2,1H3,(H,26,27).
What are the key properties of 3-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl]oxycarbonylbenzoic acid?
3-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl]oxycarbonylbenzoic acid has a molecular weight of 424.84 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl]oxycarbonylbenzoic acid is sourced from PubChem (CID 174458770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).