ethyl 2-[3-[(E)-2-(4-methylphenyl)ethenyl]-6-oxo-4,5-dihydropyridazin-1-yl]acetate

C17H20N2O3 — CID 1475361

IUPACethyl 2-[3-[(E)-2-(4-methylphenyl)ethenyl]-6-oxo-4,5-dihydropyridazin-1-yl]acetate
SMILESCCOC(=O)CN1N=C(/C=C/c2ccc(C)cc2)CCC1=O
InChIInChI=1S/C17H20N2O3/c1-3-22-17(21)12-19-16(20)11-10-15(18-19)9-8-14-6-4-13(2)5-7-14/h4-9H,3,10-12H2,1-2H3/b9-8+
InChIKeyWKXLKYCKUWMZRX-CMDGGOBGSA-N
MW300.36 g/mol
LogP2.55
Rot. Bonds5

About ethyl 2-[3-[(E)-2-(4-methylphenyl)ethenyl]-6-oxo-4,5-dihydropyridazin-1-yl]acetate

ethyl 2-[3-[(E)-2-(4-methylphenyl)ethenyl]-6-oxo-4,5-dihydropyridazin-1-yl]acetate (PubChem CID 1475361) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl 2-[3-[(E)-2-(4-methylphenyl)ethenyl]-6-oxo-4,5-dihydropyridazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(E)-2-(4-methylphenyl)ethenyl]-6-oxo-4,5-dihydropyridazin-1-yl]acetate
PubChem CID1475361
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Nameethyl 2-[3-[(E)-2-(4-methylphenyl)ethenyl]-6-oxo-4,5-dihydropyridazin-1-yl]acetate
SMILESCCOC(=O)CN1N=C(/C=C/c2ccc(C)cc2)CCC1=O
InChIInChI=1S/C17H20N2O3/c1-3-22-17(21)12-19-16(20)11-10-15(18-19)9-8-14-6-4-13(2)5-7-14/h4-9H,3,10-12H2,1-2H3/b9-8+
InChIKeyWKXLKYCKUWMZRX-CMDGGOBGSA-N
XLogP2.55
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl [3-(4-methylphenyl)-6-oxo-5,6-dihydropyridazin-1(4H)-yl]acetate
CID 12270236
Ethyl (3-(4-methylphenyl)-6-oxo-1(6H)-pyridazinyl)acetate
CID 3245279
ethyl (6-oxo-3-phenylpyridazin-1(6H)-yl)acetate
CID 3240850
[3-(4-methylphenyl)-6-oxo-5,6-dihydropyridazin-1(4H)-yl]acetic acid
CID 20967419
2-allyl-6-(4-methylstyryl)-4,5-dihydro-3(2H)-pyridazinone
CID 1475372
ethyl 2-[3-[(E)-2-(4-methylphenyl)ethenyl]-6-oxo-5,6-dihydro-1(4H)-pyridazinyl]propanoate
CID 5707074
Ethyl 2-(6-oxo-3-styryl-1(6H)-pyridazinyl)acetate
CID 5707078
ethyl 2-[3-(4-methylstyryl)-6-oxo-1(6H)-pyridazinyl]acetate
CID 5707544
Ethyl 2-(3-(4-isopropylstyryl)-6-oxo-1(6H)-pyridazinyl)acetate
CID 5707557
N-(2-methoxyethyl)-2-[3-(4-methylphenyl)-6-oxo-5,6-dihydropyridazin-1(4H)-yl]acetamide
CID 15993418
ethyl 2-[3-(4-isopropylstyryl)-6-oxo-5,6-dihydro-1(4H)-pyridazinyl]acetate
CID 1471722
ethyl 2-[6-oxo-3-styryl-5,6-dihydro-1(4H)-pyridazinyl]acetate
CID 1472207

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(E)-2-(4-methylphenyl)ethenyl]-6-oxo-4,5-dihydropyridazin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(E)-2-(4-methylphenyl)ethenyl]-6-oxo-4,5-dihydropyridazin-1-yl]acetate (CID 1475361) is ethyl 2-[3-[(E)-2-(4-methylphenyl)ethenyl]-6-oxo-4,5-dihydropyridazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(E)-2-(4-methylphenyl)ethenyl]-6-oxo-4,5-dihydropyridazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(E)-2-(4-methylphenyl)ethenyl]-6-oxo-4,5-dihydropyridazin-1-yl]acetate is CCOC(=O)CN1N=C(/C=C/c2ccc(C)cc2)CCC1=O.
What is the InChIKey of ethyl 2-[3-[(E)-2-(4-methylphenyl)ethenyl]-6-oxo-4,5-dihydropyridazin-1-yl]acetate?
The InChIKey is WKXLKYCKUWMZRX-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-3-22-17(21)12-19-16(20)11-10-15(18-19)9-8-14-6-4-13(2)5-7-14/h4-9H,3,10-12H2,1-2H3/b9-8+.
What are the key properties of ethyl 2-[3-[(E)-2-(4-methylphenyl)ethenyl]-6-oxo-4,5-dihydropyridazin-1-yl]acetate?
ethyl 2-[3-[(E)-2-(4-methylphenyl)ethenyl]-6-oxo-4,5-dihydropyridazin-1-yl]acetate has a molecular weight of 300.36 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(E)-2-(4-methylphenyl)ethenyl]-6-oxo-4,5-dihydropyridazin-1-yl]acetate is sourced from PubChem (CID 1475361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).