2-(4-ethylphenyl)-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one

C25H20N4O3 — CID 53082971

IUPAC2-(4-ethylphenyl)-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
SMILESCCc1ccc(-n2nc(-c3nc(-c4ccccc4OC)no3)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H20N4O3/c1-3-16-12-14-17(15-13-16)29-25(30)19-9-5-4-8-18(19)22(27-29)24-26-23(28-32-24)20-10-6-7-11-21(20)31-2/h4-15H,3H2,1-2H3
InChIKeyRACADPIZSQDWCO-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.67
Rot. Bonds5

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

2-(4-ethylphenyl)-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one (PubChem CID 53082971) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one.

Molecular Properties

Compound Name2-(4-ethylphenyl)-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
PubChem CID53082971
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC Name2-(4-ethylphenyl)-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
SMILESCCc1ccc(-n2nc(-c3nc(-c4ccccc4OC)no3)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H20N4O3/c1-3-16-12-14-17(15-13-16)29-25(30)19-9-5-4-8-18(19)22(27-29)24-26-23(28-32-24)20-10-6-7-11-21(20)31-2/h4-15H,3H2,1-2H3
InChIKeyRACADPIZSQDWCO-UHFFFAOYSA-N
XLogP4.67
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 ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
The IUPAC name of 2-(4-ethylphenyl)-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one (CID 53082971) is 2-(4-ethylphenyl)-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one.
What is the SMILES notation for 2-(4-ethylphenyl)-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
The canonical SMILES for 2-(4-ethylphenyl)-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one is CCc1ccc(-n2nc(-c3nc(-c4ccccc4OC)no3)c3ccccc3c2=O)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
The InChIKey is RACADPIZSQDWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3/c1-3-16-12-14-17(15-13-16)29-25(30)19-9-5-4-8-18(19)22(27-29)24-26-23(28-32-24)20-10-6-7-11-21(20)31-2/h4-15H,3H2,1-2H3.
What are the key properties of 2-(4-ethylphenyl)-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
2-(4-ethylphenyl)-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one has a molecular weight of 424.46 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one is sourced from PubChem (CID 53082971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).