4-(4-bromophenyl)-2-phenacylphthalazin-1-one

C22H15BrN2O2 — CID 22333327

IUPAC4-(4-bromophenyl)-2-phenacylphthalazin-1-one
SMILESO=C(Cn1nc(-c2ccc(Br)cc2)c2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C22H15BrN2O2/c23-17-12-10-16(11-13-17)21-18-8-4-5-9-19(18)22(27)25(24-21)14-20(26)15-6-2-1-3-7-15/h1-13H,14H2
InChIKeyWGRDGURJHMWPHD-UHFFFAOYSA-N
MW419.28 g/mol
LogP4.71
Rot. Bonds4

About 4-(4-bromophenyl)-2-phenacylphthalazin-1-one

4-(4-bromophenyl)-2-phenacylphthalazin-1-one (PubChem CID 22333327) has the molecular formula C22H15BrN2O2 and a molecular weight of 419.28 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-phenacylphthalazin-1-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-phenacylphthalazin-1-one
PubChem CID22333327
Molecular FormulaC22H15BrN2O2
Molecular Weight419.28 g/mol
Exact Mass418.03
IUPAC Name4-(4-bromophenyl)-2-phenacylphthalazin-1-one
SMILESO=C(Cn1nc(-c2ccc(Br)cc2)c2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C22H15BrN2O2/c23-17-12-10-16(11-13-17)21-18-8-4-5-9-19(18)22(27)25(24-21)14-20(26)15-6-2-1-3-7-15/h1-13H,14H2
InChIKeyWGRDGURJHMWPHD-UHFFFAOYSA-N
XLogP4.71
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylphenyl)-2-phenacylphthalazin-1-one
CID 22333322
3-phenacyl-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one
CID 2059749
2-(1-oxo-4-phenylphthalazin-2-yl)acetate
CID 4052053
2-phenacylphthalazin-1-one
CID 60774188
2-(2-hydroxyethoxymethyl)-4-phenylphthalazin-1-one
CID 139231441
3-[4-(4-bromophenyl)-4-oxobutyl]-4-oxophthalazine-1-carboxylic acid
CID 2079093
ethyl 2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]acetate
CID 5204002
N-ethyl-N-(2-methylprop-2-enyl)-2-(1-oxo-4-phenylphthalazin-2-yl)acetamide
CID 50976165
2-acetyl-4-(4-phenylphenyl)phthalazin-1-one
CID 14591946
4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoic acid
CID 10473677
dimethyl-[2-(1-oxo-4-phenylphthalazin-2-yl)ethyl]azanium chloride
CID 43834263
N,N-diethyl-4-[[2-(1-oxo-4-phenylphthalazin-2-yl)acetyl]amino]benzamide
CID 1080064

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-phenacylphthalazin-1-one?
The IUPAC name of 4-(4-bromophenyl)-2-phenacylphthalazin-1-one (CID 22333327) is 4-(4-bromophenyl)-2-phenacylphthalazin-1-one.
What is the SMILES notation for 4-(4-bromophenyl)-2-phenacylphthalazin-1-one?
The canonical SMILES for 4-(4-bromophenyl)-2-phenacylphthalazin-1-one is O=C(Cn1nc(-c2ccc(Br)cc2)c2ccccc2c1=O)c1ccccc1.
What is the InChIKey of 4-(4-bromophenyl)-2-phenacylphthalazin-1-one?
The InChIKey is WGRDGURJHMWPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O2/c23-17-12-10-16(11-13-17)21-18-8-4-5-9-19(18)22(27)25(24-21)14-20(26)15-6-2-1-3-7-15/h1-13H,14H2.
What are the key properties of 4-(4-bromophenyl)-2-phenacylphthalazin-1-one?
4-(4-bromophenyl)-2-phenacylphthalazin-1-one has a molecular weight of 419.28 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-phenacylphthalazin-1-one is sourced from PubChem (CID 22333327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).