ethyl 2-[3-[[1-(3-methoxyphenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate

C22H22N2O4 — CID 157053112

IUPACethyl 2-[3-[[1-(3-methoxyphenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(Cc2nn(-c3cccc(OC)c3)ccc2=O)c1
InChIInChI=1S/C22H22N2O4/c1-3-28-22(26)14-17-7-4-6-16(12-17)13-20-21(25)10-11-24(23-20)18-8-5-9-19(15-18)27-2/h4-12,15H,3,13-14H2,1-2H3
InChIKeyAALBWEREBLLVFU-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.94
Rot. Bonds7

About ethyl 2-[3-[[1-(3-methoxyphenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate

ethyl 2-[3-[[1-(3-methoxyphenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate (PubChem CID 157053112) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 2-[3-[[1-(3-methoxyphenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[1-(3-methoxyphenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
PubChem CID157053112
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Nameethyl 2-[3-[[1-(3-methoxyphenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(Cc2nn(-c3cccc(OC)c3)ccc2=O)c1
InChIInChI=1S/C22H22N2O4/c1-3-28-22(26)14-17-7-4-6-16(12-17)13-20-21(25)10-11-24(23-20)18-8-5-9-19(15-18)27-2/h4-12,15H,3,13-14H2,1-2H3
InChIKeyAALBWEREBLLVFU-UHFFFAOYSA-N
XLogP2.94
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(3-methoxyphenyl)-4-oxopyridazine-3-carboxylate
CID 63950822
2-hydroxyethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
CID 162142791
[3-[[4-oxo-1-(1H-pyrazol-4-yl)pyridazin-3-yl]methyl]phenyl] carbamate
CID 89051291
propyl N-[3-[(4-oxo-1-pyridin-3-ylpyridazin-3-yl)methyl]phenyl]carbamate
CID 53307115
2-[1-(3-methoxyphenyl)pyrazol-3-yl]acetic acid
CID 82390451
methyl 1-(3-ethoxyphenyl)-4-oxopyridazine-3-carboxylate
CID 63981532
ethyl 2-[2-(3-methoxyphenyl)ethanethioyl]sulfanylacetate
CID 14294109
3-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile
CID 70871526
ethyl 2-(6-methoxynaphthalen-2-yl)acetate
CID 11265053
ethyl 2-(3-cyclopropyloxyphenyl)acetate
CID 114522675
ethyl 2-[4-[3-(4-methoxyanilino)pyrazol-1-yl]phenyl]acetate
CID 139631069
ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine
CID 143592739

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[1-(3-methoxyphenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[[1-(3-methoxyphenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate (CID 157053112) is ethyl 2-[3-[[1-(3-methoxyphenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[[1-(3-methoxyphenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[[1-(3-methoxyphenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate is CCOC(=O)Cc1cccc(Cc2nn(-c3cccc(OC)c3)ccc2=O)c1.
What is the InChIKey of ethyl 2-[3-[[1-(3-methoxyphenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
The InChIKey is AALBWEREBLLVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-3-28-22(26)14-17-7-4-6-16(12-17)13-20-21(25)10-11-24(23-20)18-8-5-9-19(15-18)27-2/h4-12,15H,3,13-14H2,1-2H3.
What are the key properties of ethyl 2-[3-[[1-(3-methoxyphenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
ethyl 2-[3-[[1-(3-methoxyphenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate has a molecular weight of 378.43 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[1-(3-methoxyphenyl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate is sourced from PubChem (CID 157053112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).