(4-propoxyphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate

C20H20N2O4 — CID 7747669

IUPAC(4-propoxyphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESCCCOc1ccc(OC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1
InChIInChI=1S/C20H20N2O4/c1-2-14-25-16-8-10-17(11-9-16)26-20(24)18-12-13-19(23)22(21-18)15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3
InChIKeyIKHMLPPJNLLVIU-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.56
Rot. Bonds6

About (4-propoxyphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate

(4-propoxyphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (PubChem CID 7747669) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (4-propoxyphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name(4-propoxyphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
PubChem CID7747669
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(4-propoxyphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESCCCOc1ccc(OC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1
InChIInChI=1S/C20H20N2O4/c1-2-14-25-16-8-10-17(11-9-16)26-20(24)18-12-13-19(23)22(21-18)15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3
InChIKeyIKHMLPPJNLLVIU-UHFFFAOYSA-N
XLogP3.56
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methoxy-2-oxoethyl)phenyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 18076859
pyridin-2-ylmethyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 9465512
[2-oxo-2-(4-phenoxyanilino)ethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 5176925
6-oxo-N-pentan-2-yl-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 18077182
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 18201945
(4E)-5-methyl-2-phenyl-4-[(4-propoxyphenyl)methylidene]pyrazol-3-one
CID 19576301
(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 18140189
N-[1-(4-ethylphenyl)ethyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 112762239
[4-(methoxycarbonylamino)phenyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 75404080
3-ethoxy-2,2-dimethyl-1-[(6-oxo-1-phenyl-4,5-dihydropyridazine-3-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120700498
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 7284106
N-[1-(4-methylphenyl)propyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 112766088

Frequently Asked Questions

What is the IUPAC name of (4-propoxyphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of (4-propoxyphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (CID 7747669) is (4-propoxyphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for (4-propoxyphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for (4-propoxyphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is CCCOc1ccc(OC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1.
What is the InChIKey of (4-propoxyphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is IKHMLPPJNLLVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-2-14-25-16-8-10-17(11-9-16)26-20(24)18-12-13-19(23)22(21-18)15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3.
What are the key properties of (4-propoxyphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
(4-propoxyphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 7747669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).