4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)phthalazin-1-one

C25H20N4O3 — CID 50928304

IUPAC4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)phthalazin-1-one
SMILESCCOc1ccc(-c2noc(-c3nn(-c4cccc(C)c4)c(=O)c4ccccc34)n2)cc1
InChIInChI=1S/C25H20N4O3/c1-3-31-19-13-11-17(12-14-19)23-26-24(32-28-23)22-20-9-4-5-10-21(20)25(30)29(27-22)18-8-6-7-16(2)15-18/h4-15H,3H2,1-2H3
InChIKeyHWKAFUQTPHOSOY-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.81
Rot. Bonds5

About 4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)phthalazin-1-one

4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)phthalazin-1-one (PubChem CID 50928304) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is 4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)phthalazin-1-one.

Molecular Properties

Compound Name4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)phthalazin-1-one
PubChem CID50928304
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC Name4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)phthalazin-1-one
SMILESCCOc1ccc(-c2noc(-c3nn(-c4cccc(C)c4)c(=O)c4ccccc34)n2)cc1
InChIInChI=1S/C25H20N4O3/c1-3-31-19-13-11-17(12-14-19)23-26-24(32-28-23)22-20-9-4-5-10-21(20)25(30)29(27-22)18-8-6-7-16(2)15-18/h4-15H,3H2,1-2H3
InChIKeyHWKAFUQTPHOSOY-UHFFFAOYSA-N
XLogP4.81
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)phthalazin-1-one
CID 50928330
2-(4-methoxyphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928286
2-(3-bromophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928378
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methylphenyl)phthalazin-1-one
CID 53082896
2-(3-bromophenyl)-4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928381
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methylphenyl)phthalazin-1-one
CID 50928266
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)phthalazin-1-one
CID 53082918
4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-fluorophenyl)isoquinolin-1-one
CID 53082181
2-(4-methylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928283
2-(3-methylsulfanylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928434
2-(3-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 53082951
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one
CID 53082116

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)phthalazin-1-one?
The IUPAC name of 4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)phthalazin-1-one (CID 50928304) is 4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)phthalazin-1-one.
What is the SMILES notation for 4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)phthalazin-1-one?
The canonical SMILES for 4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)phthalazin-1-one is CCOc1ccc(-c2noc(-c3nn(-c4cccc(C)c4)c(=O)c4ccccc34)n2)cc1.
What is the InChIKey of 4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)phthalazin-1-one?
The InChIKey is HWKAFUQTPHOSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3/c1-3-31-19-13-11-17(12-14-19)23-26-24(32-28-23)22-20-9-4-5-10-21(20)25(30)29(27-22)18-8-6-7-16(2)15-18/h4-15H,3H2,1-2H3.
What are the key properties of 4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)phthalazin-1-one?
4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)phthalazin-1-one has a molecular weight of 424.46 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)phthalazin-1-one is sourced from PubChem (CID 50928304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).