ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

C21H18ClFN2O4 — CID 7588696

IUPACethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C21H18ClFN2O4/c1-3-28-21(27)20-18(29-12-15-16(22)5-4-6-17(15)23)11-19(26)25(24-20)14-9-7-13(2)8-10-14/h4-11H,3,12H2,1-2H3
InChIKeyUXKFGXWNUHXKMB-UHFFFAOYSA-N
MW416.84 g/mol
LogP4.09
Rot. Bonds6

About ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 7588696) has the molecular formula C21H18ClFN2O4 and a molecular weight of 416.84 g/mol. Its IUPAC name is ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
PubChem CID7588696
Molecular FormulaC21H18ClFN2O4
Molecular Weight416.84 g/mol
Exact Mass416.09
IUPAC Nameethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C21H18ClFN2O4/c1-3-28-21(27)20-18(29-12-15-16(22)5-4-6-17(15)23)11-19(26)25(24-20)14-9-7-13(2)8-10-14/h4-11H,3,12H2,1-2H3
InChIKeyUXKFGXWNUHXKMB-UHFFFAOYSA-N
XLogP4.09
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (CID 7588696) is ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is UXKFGXWNUHXKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O4/c1-3-28-21(27)20-18(29-12-15-16(22)5-4-6-17(15)23)11-19(26)25(24-20)14-9-7-13(2)8-10-14/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 416.84 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 7588696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).