ethyl 4-(2-ethoxy-5-propan-2-ylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate

C24H26N2O7S — CID 18579724

IUPACethyl 4-(2-ethoxy-5-propan-2-ylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1cc(C(C)C)ccc1OCC
InChIInChI=1S/C24H26N2O7S/c1-5-31-19-13-12-17(16(3)4)14-21(19)34(29,30)33-20-15-22(27)26(18-10-8-7-9-11-18)25-23(20)24(28)32-6-2/h7-16H,5-6H2,1-4H3
InChIKeyGCZMUKNPCMBVES-UHFFFAOYSA-N
MW486.55 g/mol
LogP3.70
Rot. Bonds9

About ethyl 4-(2-ethoxy-5-propan-2-ylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate

ethyl 4-(2-ethoxy-5-propan-2-ylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate (PubChem CID 18579724) has the molecular formula C24H26N2O7S and a molecular weight of 486.55 g/mol. Its IUPAC name is ethyl 4-(2-ethoxy-5-propan-2-ylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-ethoxy-5-propan-2-ylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
PubChem CID18579724
Molecular FormulaC24H26N2O7S
Molecular Weight486.55 g/mol
Exact Mass486.15
IUPAC Nameethyl 4-(2-ethoxy-5-propan-2-ylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1cc(C(C)C)ccc1OCC
InChIInChI=1S/C24H26N2O7S/c1-5-31-19-13-12-17(16(3)4)14-21(19)34(29,30)33-20-15-22(27)26(18-10-8-7-9-11-18)25-23(20)24(28)32-6-2/h7-16H,5-6H2,1-4H3
InChIKeyGCZMUKNPCMBVES-UHFFFAOYSA-N
XLogP3.70
TPSA113.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-ethoxyphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579654
ethyl 4-(3-methylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7386777
ethyl 4-(4-bromophenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579674
ethyl 4-(5-chlorothiophen-2-yl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579731
ethyl 4-(4-ethoxyphenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 43993012
ethyl 4-[(2-ethoxybenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16802219
ethyl 4-(2,5-dichlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 43993040
ethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate
CID 7386784
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408
ethyl 1-(2-chlorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 18579720
ethyl 1-(3-bromophenyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 16832652
ethyl 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579698

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethoxy-5-propan-2-ylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(2-ethoxy-5-propan-2-ylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate (CID 18579724) is ethyl 4-(2-ethoxy-5-propan-2-ylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-ethoxy-5-propan-2-ylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-ethoxy-5-propan-2-ylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1cc(C(C)C)ccc1OCC.
What is the InChIKey of ethyl 4-(2-ethoxy-5-propan-2-ylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate?
The InChIKey is GCZMUKNPCMBVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7S/c1-5-31-19-13-12-17(16(3)4)14-21(19)34(29,30)33-20-15-22(27)26(18-10-8-7-9-11-18)25-23(20)24(28)32-6-2/h7-16H,5-6H2,1-4H3.
What are the key properties of ethyl 4-(2-ethoxy-5-propan-2-ylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate?
ethyl 4-(2-ethoxy-5-propan-2-ylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate has a molecular weight of 486.55 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethoxy-5-propan-2-ylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate is sourced from PubChem (CID 18579724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).