[2-(4-butylphenyl)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate

C21H26N2O4 — CID 55310829

IUPAC[2-(4-butylphenyl)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
SMILESCCCCc1ccc(C(=O)COC(=O)c2ccc(=O)n(CCCC)n2)cc1
InChIInChI=1S/C21H26N2O4/c1-3-5-7-16-8-10-17(11-9-16)19(24)15-27-21(26)18-12-13-20(25)23(22-18)14-6-4-2/h8-13H,3-7,14-15H2,1-2H3
InChIKeyKSXBHAIJKZOYJU-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.43
Rot. Bonds10

About [2-(4-butylphenyl)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate

[2-(4-butylphenyl)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate (PubChem CID 55310829) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [2-(4-butylphenyl)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-butylphenyl)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
PubChem CID55310829
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[2-(4-butylphenyl)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
SMILESCCCCc1ccc(C(=O)COC(=O)c2ccc(=O)n(CCCC)n2)cc1
InChIInChI=1S/C21H26N2O4/c1-3-5-7-16-8-10-17(11-9-16)19(24)15-27-21(26)18-12-13-20(25)23(22-18)14-6-4-2/h8-13H,3-7,14-15H2,1-2H3
InChIKeyKSXBHAIJKZOYJU-UHFFFAOYSA-N
XLogP3.43
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 30695777
[2-(4-butylphenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 55425856
[2-(4-acetamidoanilino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 30682315
[4-[(6-oxo-1-propylpyridazine-3-carbonyl)oxymethyl]phenyl]methyl 6-oxo-1-propylpyridazine-3-carboxylate
CID 30563601
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 55311088
4-[2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]ethyl]benzoic acid
CID 71894223
[2-(cyclopentylamino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 18080240
2-(4-bromophenoxy)ethyl 1-butyl-6-oxopyridazine-3-carboxylate
CID 55310852
(2-oxo-2-phenothiazin-10-ylethyl) 1-butyl-6-oxopyridazine-3-carboxylate
CID 30695655
[2-(4-butylphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18104068
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate
CID 18283740
[2-(4-butylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7211440

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylphenyl)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of [2-(4-butylphenyl)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate (CID 55310829) is [2-(4-butylphenyl)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for [2-(4-butylphenyl)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for [2-(4-butylphenyl)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate is CCCCc1ccc(C(=O)COC(=O)c2ccc(=O)n(CCCC)n2)cc1.
What is the InChIKey of [2-(4-butylphenyl)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate?
The InChIKey is KSXBHAIJKZOYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-3-5-7-16-8-10-17(11-9-16)19(24)15-27-21(26)18-12-13-20(25)23(22-18)14-6-4-2/h8-13H,3-7,14-15H2,1-2H3.
What are the key properties of [2-(4-butylphenyl)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate?
[2-(4-butylphenyl)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.43, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylphenyl)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 55310829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).