ethyl 1-(4-fluorophenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate

C23H16FN3O6 — CID 16839626

IUPACethyl 1-(4-fluorophenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C23H16FN3O6/c1-2-32-23(31)20-17(12-19(28)27(26-20)15-9-7-14(24)8-10-15)25-21(29)16-11-13-5-3-4-6-18(13)33-22(16)30/h3-12H,2H2,1H3,(H,25,29)
InChIKeyCRXYDTDELUOVQC-UHFFFAOYSA-N
MW449.39 g/mol
LogP2.91
Rot. Bonds5

About ethyl 1-(4-fluorophenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate

ethyl 1-(4-fluorophenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate (PubChem CID 16839626) has the molecular formula C23H16FN3O6 and a molecular weight of 449.39 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate
PubChem CID16839626
Molecular FormulaC23H16FN3O6
Molecular Weight449.39 g/mol
Exact Mass449.10
IUPAC Nameethyl 1-(4-fluorophenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C23H16FN3O6/c1-2-32-23(31)20-17(12-19(28)27(26-20)15-9-7-14(24)8-10-15)25-21(29)16-11-13-5-3-4-6-18(13)33-22(16)30/h3-12H,2H2,1H3,(H,25,29)
InChIKeyCRXYDTDELUOVQC-UHFFFAOYSA-N
XLogP2.91
TPSA120.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(4-methylphenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate
CID 16839527
ethyl 1-(4-fluorophenyl)-6-oxo-4-[[4-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate
CID 16839561
ethyl 1-(4-fluorophenyl)-4-(methylamino)-6-oxopyridazine-3-carboxylate
CID 16801951
2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid
CID 16802214
ethyl 4-[(2-ethoxybenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16802219
ethyl 1-(4-methylphenyl)-6-oxo-4-[[2-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate
CID 16839491
ethyl 1-(4-fluorophenyl)-6-oxo-4-(4-phenylbutanoylamino)pyridazine-3-carboxylate
CID 16896989
5-[[3-ethoxycarbonyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]amino]-5-oxopentanoic acid
CID 16839570
ethyl 4-[(2-cyclohexylacetyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 16839584
ethyl 1-(4-fluorophenyl)-4-(3-methoxypropylamino)-6-oxopyridazine-3-carboxylate
CID 18571473
ethyl 4-[(4-iodobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839322
ethyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 16839554

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate (CID 16839626) is ethyl 1-(4-fluorophenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate?
The InChIKey is CRXYDTDELUOVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O6/c1-2-32-23(31)20-17(12-19(28)27(26-20)15-9-7-14(24)8-10-15)25-21(29)16-11-13-5-3-4-6-18(13)33-22(16)30/h3-12H,2H2,1H3,(H,25,29).
What are the key properties of ethyl 1-(4-fluorophenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate?
ethyl 1-(4-fluorophenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate has a molecular weight of 449.39 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate is sourced from PubChem (CID 16839626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).