4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylphthalazin-1-one

C23H14N4O4 — CID 50928243

IUPAC4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2nc(-c3ccc4c(c3)OCO4)no2)nn1-c1ccccc1
InChIInChI=1S/C23H14N4O4/c28-23-17-9-5-4-8-16(17)20(25-27(23)15-6-2-1-3-7-15)22-24-21(26-31-22)14-10-11-18-19(12-14)30-13-29-18/h1-12H,13H2
InChIKeyGKBOJPGNYZVRIS-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.83
Rot. Bonds3

About 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylphthalazin-1-one

4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylphthalazin-1-one (PubChem CID 50928243) has the molecular formula C23H14N4O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylphthalazin-1-one.

Molecular Properties

Compound Name4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylphthalazin-1-one
PubChem CID50928243
Molecular FormulaC23H14N4O4
Molecular Weight410.39 g/mol
Exact Mass410.10
IUPAC Name4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2nc(-c3ccc4c(c3)OCO4)no2)nn1-c1ccccc1
InChIInChI=1S/C23H14N4O4/c28-23-17-9-5-4-8-16(17)20(25-27(23)15-6-2-1-3-7-15)22-24-21(26-31-22)14-10-11-18-19(12-14)30-13-29-18/h1-12H,13H2
InChIKeyGKBOJPGNYZVRIS-UHFFFAOYSA-N
XLogP3.83
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-phenyl-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phthalazin-1-one
CID 50928254
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methylphenyl)phthalazin-1-one
CID 50928266
4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one
CID 51364284
2-(3-bromophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928378
2-(4-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928371
2-(4-methylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928283
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methylphenyl)phthalazin-1-one
CID 53082896
2-(4-methoxyphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928286
2-(3-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 53082951
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)phthalazin-1-one
CID 53082918
2-(3-bromophenyl)-4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928381
4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)phthalazin-1-one
CID 50928330

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylphthalazin-1-one?
The IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylphthalazin-1-one (CID 50928243) is 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylphthalazin-1-one.
What is the SMILES notation for 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylphthalazin-1-one?
The canonical SMILES for 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylphthalazin-1-one is O=c1c2ccccc2c(-c2nc(-c3ccc4c(c3)OCO4)no2)nn1-c1ccccc1.
What is the InChIKey of 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylphthalazin-1-one?
The InChIKey is GKBOJPGNYZVRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N4O4/c28-23-17-9-5-4-8-16(17)20(25-27(23)15-6-2-1-3-7-15)22-24-21(26-31-22)14-10-11-18-19(12-14)30-13-29-18/h1-12H,13H2.
What are the key properties of 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylphthalazin-1-one?
4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylphthalazin-1-one has a molecular weight of 410.39 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylphthalazin-1-one is sourced from PubChem (CID 50928243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).