methyl 2-[2-(2-chlorophenyl)ethyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylate

C21H18ClFN2O3 — CID 22562248

IUPACmethyl 2-[2-(2-chlorophenyl)ethyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)c(C)c2)nn(CCc2ccccc2Cl)c1=O
InChIInChI=1S/C21H18ClFN2O3/c1-13-11-15(7-8-18(13)23)19-12-16(21(27)28-2)20(26)25(24-19)10-9-14-5-3-4-6-17(14)22/h3-8,11-12H,9-10H2,1-2H3
InChIKeyRNXHKNIUPSVEHX-UHFFFAOYSA-N
MW400.84 g/mol
LogP4.04
Rot. Bonds5

About methyl 2-[2-(2-chlorophenyl)ethyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylate

methyl 2-[2-(2-chlorophenyl)ethyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylate (PubChem CID 22562248) has the molecular formula C21H18ClFN2O3 and a molecular weight of 400.84 g/mol. Its IUPAC name is methyl 2-[2-(2-chlorophenyl)ethyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(2-chlorophenyl)ethyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylate
PubChem CID22562248
Molecular FormulaC21H18ClFN2O3
Molecular Weight400.84 g/mol
Exact Mass400.10
IUPAC Namemethyl 2-[2-(2-chlorophenyl)ethyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)c(C)c2)nn(CCc2ccccc2Cl)c1=O
InChIInChI=1S/C21H18ClFN2O3/c1-13-11-15(7-8-18(13)23)19-12-16(21(27)28-2)20(26)25(24-19)10-9-14-5-3-4-6-17(14)22/h3-8,11-12H,9-10H2,1-2H3
InChIKeyRNXHKNIUPSVEHX-UHFFFAOYSA-N
XLogP4.04
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-chlorophenyl)ethyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylate?
The IUPAC name of methyl 2-[2-(2-chlorophenyl)ethyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylate (CID 22562248) is methyl 2-[2-(2-chlorophenyl)ethyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(2-chlorophenyl)ethyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylate?
The canonical SMILES for methyl 2-[2-(2-chlorophenyl)ethyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylate is COC(=O)c1cc(-c2ccc(F)c(C)c2)nn(CCc2ccccc2Cl)c1=O.
What is the InChIKey of methyl 2-[2-(2-chlorophenyl)ethyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylate?
The InChIKey is RNXHKNIUPSVEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O3/c1-13-11-15(7-8-18(13)23)19-12-16(21(27)28-2)20(26)25(24-19)10-9-14-5-3-4-6-17(14)22/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of methyl 2-[2-(2-chlorophenyl)ethyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylate?
methyl 2-[2-(2-chlorophenyl)ethyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylate has a molecular weight of 400.84 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-chlorophenyl)ethyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylate is sourced from PubChem (CID 22562248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).