ethyl (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enoate

C17H18N2O4 — CID 11427001

IUPACethyl (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(=O)n(COC)nc1-c1ccccc1
InChIInChI=1S/C17H18N2O4/c1-3-23-16(21)10-9-14-11-15(20)19(12-22-2)18-17(14)13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3/b10-9+
InChIKeyOJGITLXFQOOBIC-MDZDMXLPSA-N
MW314.34 g/mol
LogP2.09
Rot. Bonds6

About ethyl (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enoate

ethyl (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enoate (PubChem CID 11427001) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is ethyl (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enoate
PubChem CID11427001
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Nameethyl (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(=O)n(COC)nc1-c1ccccc1
InChIInChI=1S/C17H18N2O4/c1-3-23-16(21)10-9-14-11-15(20)19(12-22-2)18-17(14)13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3/b10-9+
InChIKeyOJGITLXFQOOBIC-MDZDMXLPSA-N
XLogP2.09
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (6-oxo-3-phenylpyridazin-1(6H)-yl)acetate
CID 3240850
Methylethyl 2-methyl-3-oxo-5,6-diphenyl-2-hydropyridazine-4-carboxylate
CID 16014566
Methyl 2-methyl-3-oxo-5,6-diphenyl-2,3-dihydropyridazine-4-carboxylate
CID 4914841
methyl (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate
CID 24772272
ethyl (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate
CID 11065499
2-Methoxyethyl 2-methyl-3-oxo-5,6-diphenyl-2,3-dihydropyridazine-4-carboxylate
CID 16014562
Propyl 2-methyl-3-oxo-5,6-diphenyl-2,3-dihydropyridazine-4-carboxylate
CID 16014564
Dimethyl 2-[(1-methyl-6-oxo-3-phenylpyridazin-4-yl)methylidene]propanedioate
CID 24749813
ethyl (E)-3-(1-methyl-6-oxo-3-phenylpyridazin-4-yl)prop-2-enoate
CID 24750051
methyl (E)-3-(1-methyl-6-oxo-3-phenylpyridazin-4-yl)prop-2-enoate
CID 24750052
ethyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate
CID 24750170
methyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate
CID 24750171

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enoate (CID 11427001) is ethyl (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enoate is CCOC(=O)/C=C/c1cc(=O)n(COC)nc1-c1ccccc1.
What is the InChIKey of ethyl (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enoate?
The InChIKey is OJGITLXFQOOBIC-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-3-23-16(21)10-9-14-11-15(20)19(12-22-2)18-17(14)13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3/b10-9+.
What are the key properties of ethyl (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enoate?
ethyl (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enoate has a molecular weight of 314.34 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enoate is sourced from PubChem (CID 11427001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).