ethyl 6-(3,5-difluorophenyl)-2-[(3,5-difluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carboxylate

C20H14F4N2O4 — CID 68811758

IUPACethyl 6-(3,5-difluorophenyl)-2-[(3,5-difluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carboxylate
SMILESCCOC(=O)c1c(O)c(-c2cc(F)cc(F)c2)nn(Cc2cc(F)cc(F)c2)c1=O
InChIInChI=1S/C20H14F4N2O4/c1-2-30-20(29)16-18(27)17(11-5-14(23)8-15(24)6-11)25-26(19(16)28)9-10-3-12(21)7-13(22)4-10/h3-8,27H,2,9H2,1H3
InChIKeyISJQRTRHEXYKRJ-UHFFFAOYSA-N
MW422.33 g/mol
LogP3.40
Rot. Bonds5

About ethyl 6-(3,5-difluorophenyl)-2-[(3,5-difluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carboxylate

ethyl 6-(3,5-difluorophenyl)-2-[(3,5-difluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carboxylate (PubChem CID 68811758) has the molecular formula C20H14F4N2O4 and a molecular weight of 422.33 g/mol. Its IUPAC name is ethyl 6-(3,5-difluorophenyl)-2-[(3,5-difluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3,5-difluorophenyl)-2-[(3,5-difluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carboxylate
PubChem CID68811758
Molecular FormulaC20H14F4N2O4
Molecular Weight422.33 g/mol
Exact Mass422.09
IUPAC Nameethyl 6-(3,5-difluorophenyl)-2-[(3,5-difluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carboxylate
SMILESCCOC(=O)c1c(O)c(-c2cc(F)cc(F)c2)nn(Cc2cc(F)cc(F)c2)c1=O
InChIInChI=1S/C20H14F4N2O4/c1-2-30-20(29)16-18(27)17(11-5-14(23)8-15(24)6-11)25-26(19(16)28)9-10-3-12(21)7-13(22)4-10/h3-8,27H,2,9H2,1H3
InChIKeyISJQRTRHEXYKRJ-UHFFFAOYSA-N
XLogP3.40
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-(3,5-difluorophenyl)-2-[(3,5-difluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[(3,5-difluorophenyl)methyl]tetrazole-5-carboxylate
CID 105411051
ethyl 2-[(2-chlorophenyl)methyl]-5-hydroxy-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate
CID 68812088
ethyl 1-[(3,5-difluorophenyl)methyl]pyrazole-3-carboxylate
CID 175872781
ethyl 5-chloro-1-[(3,5-difluorophenyl)methyl]-4-ethenylpyrazole-3-carboxylate
CID 156648670
ethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate
CID 25173290
ethyl 2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carboxylate
CID 68815433
2-[[2-[(2-chlorophenyl)methyl]-6-(3,5-difluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid
CID 54739138
ethyl 1-(2-bromoethyl)-3-(3,5-difluorophenyl)pyrazole-5-carboxylate
CID 171367380
ethyl 6-(4-fluorophenyl)-4-hydroxy-2-oxo-1-(pyridin-4-ylmethyl)-1,8-naphthyridine-3-carboxylate
CID 166831442
ethyl 2-(3,5-difluorophenyl)-4-ethyl-1-(2-methoxyethyl)-6-oxopyrimidine-5-carboxylate
CID 118007585
ethyl 5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazine-4-carboxylate
CID 54693621
ethyl 4-fluoro-2,6-diiodobenzoate
CID 131074372

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3,5-difluorophenyl)-2-[(3,5-difluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carboxylate?
The IUPAC name of ethyl 6-(3,5-difluorophenyl)-2-[(3,5-difluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carboxylate (CID 68811758) is ethyl 6-(3,5-difluorophenyl)-2-[(3,5-difluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carboxylate.
What is the SMILES notation for ethyl 6-(3,5-difluorophenyl)-2-[(3,5-difluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carboxylate?
The canonical SMILES for ethyl 6-(3,5-difluorophenyl)-2-[(3,5-difluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carboxylate is CCOC(=O)c1c(O)c(-c2cc(F)cc(F)c2)nn(Cc2cc(F)cc(F)c2)c1=O.
What is the InChIKey of ethyl 6-(3,5-difluorophenyl)-2-[(3,5-difluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carboxylate?
The InChIKey is ISJQRTRHEXYKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N2O4/c1-2-30-20(29)16-18(27)17(11-5-14(23)8-15(24)6-11)25-26(19(16)28)9-10-3-12(21)7-13(22)4-10/h3-8,27H,2,9H2,1H3.
What are the key properties of ethyl 6-(3,5-difluorophenyl)-2-[(3,5-difluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carboxylate?
ethyl 6-(3,5-difluorophenyl)-2-[(3,5-difluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carboxylate has a molecular weight of 422.33 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3,5-difluorophenyl)-2-[(3,5-difluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carboxylate is sourced from PubChem (CID 68811758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).