phenyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate

C20H16N2O3 — CID 24750057

IUPACphenyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate
SMILESO=C(/C=C/c1cnn(Cc2ccccc2)c(=O)c1)Oc1ccccc1
InChIInChI=1S/C20H16N2O3/c23-19-13-17(11-12-20(24)25-18-9-5-2-6-10-18)14-21-22(19)15-16-7-3-1-4-8-16/h1-14H,15H2/b12-11+
InChIKeyQCTFOYPFTQQXOA-VAWYXSNFSA-N
MW332.36 g/mol
LogP2.91
Rot. Bonds5

About phenyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate

phenyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate (PubChem CID 24750057) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is phenyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate.

Molecular Properties

Compound Namephenyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate
PubChem CID24750057
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Namephenyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate
SMILESO=C(/C=C/c1cnn(Cc2ccccc2)c(=O)c1)Oc1ccccc1
InChIInChI=1S/C20H16N2O3/c23-19-13-17(11-12-20(24)25-18-9-5-2-6-10-18)14-21-22(19)15-16-7-3-1-4-8-16/h1-14H,15H2/b12-11+
InChIKeyQCTFOYPFTQQXOA-VAWYXSNFSA-N
XLogP2.91
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-Benzyl-6-(4-methoxyphenyl)pyridazin-3-one
CID 6472426
2-benzyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
CID 53363720
2-benzyl-6-(4-methoxystyryl)-3(2H)-pyridazinone
CID 5707547
2-Benzyl-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one
CID 53234167
2-(1-acetyl-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenyl acetate
CID 2941363
[2-[3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] acetate
CID 5775810
2-(1-acetyl-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenyl (2E)-3-phenylprop-2-enoate
CID 6246488
(4E)-2-benzyl-4-(4-methoxybenzylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 6537808
5-Chloro-4-(4-methoxyphenoxy)-2-(4-methylbenzyl)pyridazin-3-one
CID 46835816
[2-[(Z)-3-[benzyl(methyl)amino]-3-oxoprop-1-enyl]phenyl] acetate
CID 44295857
6-(4-Ethoxyphenyl)-2-[(4-fluorophenyl)methyl]pyridazin-3-one
CID 7660170
Fumaric acid, monoamide, N-benzyl-N-phenethyl-, 3-fluorophenyl ester
CID 91699950

Frequently Asked Questions

What is the IUPAC name of phenyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate?
The IUPAC name of phenyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate (CID 24750057) is phenyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate.
What is the SMILES notation for phenyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate?
The canonical SMILES for phenyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate is O=C(/C=C/c1cnn(Cc2ccccc2)c(=O)c1)Oc1ccccc1.
What is the InChIKey of phenyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate?
The InChIKey is QCTFOYPFTQQXOA-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H16N2O3/c23-19-13-17(11-12-20(24)25-18-9-5-2-6-10-18)14-21-22(19)15-16-7-3-1-4-8-16/h1-14H,15H2/b12-11+.
What are the key properties of phenyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate?
phenyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate has a molecular weight of 332.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate is sourced from PubChem (CID 24750057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).