[(E)-3-phenylprop-2-enyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate

C20H14Cl2N2O3 — CID 24522928

IUPAC[(E)-3-phenylprop-2-enyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate
SMILESO=C(OC/C=C/c1ccccc1)c1ccccc1-n1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C20H14Cl2N2O3/c21-16-13-23-24(19(25)18(16)22)17-11-5-4-10-15(17)20(26)27-12-6-9-14-7-2-1-3-8-14/h1-11,13H,12H2/b9-6+
InChIKeyMCSVMMMGAWLIJX-RMKNXTFCSA-N
MW401.25 g/mol
LogP4.41
Rot. Bonds5

About [(E)-3-phenylprop-2-enyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate

[(E)-3-phenylprop-2-enyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate (PubChem CID 24522928) has the molecular formula C20H14Cl2N2O3 and a molecular weight of 401.25 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate
PubChem CID24522928
Molecular FormulaC20H14Cl2N2O3
Molecular Weight401.25 g/mol
Exact Mass400.04
IUPAC Name[(E)-3-phenylprop-2-enyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate
SMILESO=C(OC/C=C/c1ccccc1)c1ccccc1-n1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C20H14Cl2N2O3/c21-16-13-23-24(19(25)18(16)22)17-11-5-4-10-15(17)20(26)27-12-6-9-14-7-2-1-3-8-14/h1-11,13H,12H2/b9-6+
InChIKeyMCSVMMMGAWLIJX-RMKNXTFCSA-N
XLogP4.41
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate (CID 24522928) is [(E)-3-phenylprop-2-enyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate is O=C(OC/C=C/c1ccccc1)c1ccccc1-n1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate?
The InChIKey is MCSVMMMGAWLIJX-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H14Cl2N2O3/c21-16-13-23-24(19(25)18(16)22)17-11-5-4-10-15(17)20(26)27-12-6-9-14-7-2-1-3-8-14/h1-11,13H,12H2/b9-6+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate?
[(E)-3-phenylprop-2-enyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate has a molecular weight of 401.25 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate is sourced from PubChem (CID 24522928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).