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

C22H18ClFN2O3 — CID 23013698

IUPAC[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(Cl)nnc2Oc2c(C)cccc2C2CC2)cc1F
InChIInChI=1S/C22H18ClFN2O3/c1-12-6-7-15(10-17(12)24)22(27)28-18-11-19(23)25-26-21(18)29-20-13(2)4-3-5-16(20)14-8-9-14/h3-7,10-11,14H,8-9H2,1-2H3
InChIKeyKTIGAGRLUHUSLY-UHFFFAOYSA-N
MW412.85 g/mol
LogP5.77
Rot. Bonds5

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

[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-fluoro-4-methylbenzoate (PubChem CID 23013698) has the molecular formula C22H18ClFN2O3 and a molecular weight of 412.85 g/mol. Its IUPAC name is [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-fluoro-4-methylbenzoate
PubChem CID23013698
Molecular FormulaC22H18ClFN2O3
Molecular Weight412.85 g/mol
Exact Mass412.10
IUPAC Name[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(Cl)nnc2Oc2c(C)cccc2C2CC2)cc1F
InChIInChI=1S/C22H18ClFN2O3/c1-12-6-7-15(10-17(12)24)22(27)28-18-11-19(23)25-26-21(18)29-20-13(2)4-3-5-16(20)14-8-9-14/h3-7,10-11,14H,8-9H2,1-2H3
InChIKeyKTIGAGRLUHUSLY-UHFFFAOYSA-N
XLogP5.77
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.85
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-fluoro-4-methylbenzoate (CID 23013698) is [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)Oc2cc(Cl)nnc2Oc2c(C)cccc2C2CC2)cc1F.
What is the InChIKey of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-fluoro-4-methylbenzoate?
The InChIKey is KTIGAGRLUHUSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O3/c1-12-6-7-15(10-17(12)24)22(27)28-18-11-19(23)25-26-21(18)29-20-13(2)4-3-5-16(20)14-8-9-14/h3-7,10-11,14H,8-9H2,1-2H3.
What are the key properties of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-fluoro-4-methylbenzoate?
[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-fluoro-4-methylbenzoate has a molecular weight of 412.85 g/mol, XLogP of 5.77, 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-fluoro-4-methylbenzoate is sourced from PubChem (CID 23013698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).