2-(3-methylphenoxy)ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

C21H19ClN2O4 — CID 46670271

IUPAC2-(3-methylphenoxy)ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCc1cccc(OCCOC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)c1
InChIInChI=1S/C21H19ClN2O4/c1-14-4-3-5-18(12-14)27-10-11-28-21(26)20-19(25)13-15(2)24(23-20)17-8-6-16(22)7-9-17/h3-9,12-13H,10-11H2,1-2H3
InChIKeySEFBPSMGYIVWLL-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.74
Rot. Bonds6

About 2-(3-methylphenoxy)ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

2-(3-methylphenoxy)ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (PubChem CID 46670271) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
PubChem CID46670271
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name2-(3-methylphenoxy)ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCc1cccc(OCCOC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)c1
InChIInChI=1S/C21H19ClN2O4/c1-14-4-3-5-18(12-14)27-10-11-28-21(26)20-19(25)13-15(2)24(23-20)17-8-6-16(22)7-9-17/h3-9,12-13H,10-11H2,1-2H3
InChIKeySEFBPSMGYIVWLL-UHFFFAOYSA-N
XLogP3.74
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27805528
[2-(2-methylpropylamino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 40709176
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 46625908
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 8537721
1-(4-chlorophenyl)-N-(2,5-diethoxyphenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 27676187
[2-(3,4-diethoxyanilino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27966034
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27805798
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27965998
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 46625519
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55409123
N'-(3-chlorobenzoyl)-1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbohydrazide
CID 27669104
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27966212

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (CID 46670271) is 2-(3-methylphenoxy)ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is Cc1cccc(OCCOC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)c1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The InChIKey is SEFBPSMGYIVWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-14-4-3-5-18(12-14)27-10-11-28-21(26)20-19(25)13-15(2)24(23-20)17-8-6-16(22)7-9-17/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 2-(3-methylphenoxy)ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
2-(3-methylphenoxy)ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate has a molecular weight of 398.85 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 46670271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).