ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate

C20H16ClFN2O4 — CID 7588693

IUPACethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C20H16ClFN2O4/c1-2-27-20(26)19-17(28-12-14-15(21)9-6-10-16(14)22)11-18(25)24(23-19)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3
InChIKeyGQWKDBWJUWXZRQ-UHFFFAOYSA-N
MW402.81 g/mol
LogP3.78
Rot. Bonds6

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

ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate (PubChem CID 7588693) has the molecular formula C20H16ClFN2O4 and a molecular weight of 402.81 g/mol. Its IUPAC name is ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
PubChem CID7588693
Molecular FormulaC20H16ClFN2O4
Molecular Weight402.81 g/mol
Exact Mass402.08
IUPAC Nameethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C20H16ClFN2O4/c1-2-27-20(26)19-17(28-12-14-15(21)9-6-10-16(14)22)11-18(25)24(23-19)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3
InChIKeyGQWKDBWJUWXZRQ-UHFFFAOYSA-N
XLogP3.78
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3(2H)-Pyridazinone, 4-chloro-2-(4-chloro-2-fluorophenyl)-5-((4-chlorophenyl)methoxy)-
CID 3065233
Ethyl 4-((2-chloro-6-fluorobenzyl)oxy)-6-oxo-1-(o-tolyl)-1,6-dihydropyridazine-3-carboxylate
CID 7588694
Ethyl 4-((2-chloro-6-fluorobenzyl)oxy)-6-oxo-1-(p-tolyl)-1,6-dihydropyridazine-3-carboxylate
CID 7588696
Ethyl 1-(4-fluorophenyl)-6-oxo-4-((3-(trifluoromethyl)benzyl)oxy)-1,6-dihydropyridazine-3-carboxylate
CID 16800046
Ethyl 1-(2-chlorophenyl)-4-((3-nitrobenzyl)oxy)-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 18579860
Ethyl 1-(4-fluorophenyl)-4-[(2-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate
CID 7386802
Ethyl 1-(4-fluorophenyl)-4-((2-methylbenzyl)oxy)-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 7588624
Ethyl 4-[(2-chlorophenyl)methoxy]-1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 7588685
Ethyl 1-(3-bromophenyl)-4-((2-fluorobenzyl)oxy)-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 18579740
Ethyl 4-((2-chloro-6-fluorobenzyl)oxy)-1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 18579925
4-Chloro-5-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)pyridazin-3-one
CID 14072268
6-[[2-(2-Chloro-4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-(2-methylphenyl)pyridazin-3-one
CID 91040632

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate?
The IUPAC name of ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate (CID 7588693) is ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate?
The InChIKey is GQWKDBWJUWXZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O4/c1-2-27-20(26)19-17(28-12-14-15(21)9-6-10-16(14)22)11-18(25)24(23-19)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate?
ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate has a molecular weight of 402.81 g/mol, XLogP of 3.78, 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]-6-oxo-1-phenylpyridazine-3-carboxylate is sourced from PubChem (CID 7588693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).