dimethyl 6-(4-acetylbenzoyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate

C23H20N2O6 — CID 11327607

IUPACdimethyl 6-(4-acetylbenzoyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)c2ccc(C(C)=O)cc2)=NN(c2ccccc2)C1C(=O)OC
InChIInChI=1S/C23H20N2O6/c1-14(26)15-9-11-16(12-10-15)21(27)19-13-18(22(28)30-2)20(23(29)31-3)25(24-19)17-7-5-4-6-8-17/h4-13,20H,1-3H3
InChIKeyHDXQUKHFAGHKQZ-UHFFFAOYSA-N
MW420.42 g/mol
LogP2.59
Rot. Bonds6

About dimethyl 6-(4-acetylbenzoyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate

dimethyl 6-(4-acetylbenzoyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate (PubChem CID 11327607) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is dimethyl 6-(4-acetylbenzoyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-(4-acetylbenzoyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate
PubChem CID11327607
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Namedimethyl 6-(4-acetylbenzoyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)c2ccc(C(C)=O)cc2)=NN(c2ccccc2)C1C(=O)OC
InChIInChI=1S/C23H20N2O6/c1-14(26)15-9-11-16(12-10-15)21(27)19-13-18(22(28)30-2)20(23(29)31-3)25(24-19)17-7-5-4-6-8-17/h4-13,20H,1-3H3
InChIKeyHDXQUKHFAGHKQZ-UHFFFAOYSA-N
XLogP2.59
TPSA102.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 6-benzoyl-2-phenyl-3H-pyridazine-3,4-dicarboxylate
CID 2814247
Dimethyl-6-(4-chlorobenzoyl)-2-phenyl-2,3-dihydropyridazine-3,4-dicarboxylate
CID 2813311
Dimethyl 6-benzoyl-2-(4-methylphenyl)-2,3-dihydropyridazine-3,4-dicarboxylate
CID 146171529
Dimethyl-6-(4-chlorobenzoyl)-2-(4-methylphenyl)-2,3-dihydropyridazine-3,4-dicarboxylate
CID 146171533
Dimethyl-6-benzoyl-2-(4-nitrophenyl)-2,3-dihydropyridazine-3,4-dicarboxylate
CID 146171546
5-(4-Methoxycarbonylphenyl)-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid
CID 129086932
dimethyl (3R)-6-(naphthalene-2-carbonyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate
CID 1211346
dimethyl (3S)-6-(naphthalene-2-carbonyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate
CID 1211347
Dimethyl 2-(4-chlorophenyl)-6-(phenylcarbonyl)-2,3-dihydropyridazine-3,4-dicarboxylate
CID 5304947
dimethyl (3R)-6-(4-chlorobenzoyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate
CID 6975972
dimethyl (3S)-6-(4-chlorobenzoyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate
CID 6975973
dimethyl (3R)-6-benzoyl-2-phenyl-3H-pyridazine-3,4-dicarboxylate
CID 6976032

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-(4-acetylbenzoyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate?
The IUPAC name of dimethyl 6-(4-acetylbenzoyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate (CID 11327607) is dimethyl 6-(4-acetylbenzoyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 6-(4-acetylbenzoyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate?
The canonical SMILES for dimethyl 6-(4-acetylbenzoyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate is COC(=O)C1=CC(C(=O)c2ccc(C(C)=O)cc2)=NN(c2ccccc2)C1C(=O)OC.
What is the InChIKey of dimethyl 6-(4-acetylbenzoyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate?
The InChIKey is HDXQUKHFAGHKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6/c1-14(26)15-9-11-16(12-10-15)21(27)19-13-18(22(28)30-2)20(23(29)31-3)25(24-19)17-7-5-4-6-8-17/h4-13,20H,1-3H3.
What are the key properties of dimethyl 6-(4-acetylbenzoyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate?
dimethyl 6-(4-acetylbenzoyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate has a molecular weight of 420.42 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-(4-acetylbenzoyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate is sourced from PubChem (CID 11327607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).