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

C24H17BrN4O2 — CID 50928381

IUPAC2-(3-bromophenyl)-4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
SMILESCCc1ccc(-c2noc(-c3nn(-c4cccc(Br)c4)c(=O)c4ccccc34)n2)cc1
InChIInChI=1S/C24H17BrN4O2/c1-2-15-10-12-16(13-11-15)22-26-23(31-28-22)21-19-8-3-4-9-20(19)24(30)29(27-21)18-7-5-6-17(25)14-18/h3-14H,2H2,1H3
InChIKeyWMIZDOTVRQQQRU-UHFFFAOYSA-N
MW473.33 g/mol
LogP5.43
Rot. Bonds4

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

2-(3-bromophenyl)-4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one (PubChem CID 50928381) has the molecular formula C24H17BrN4O2 and a molecular weight of 473.33 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
PubChem CID50928381
Molecular FormulaC24H17BrN4O2
Molecular Weight473.33 g/mol
Exact Mass472.05
IUPAC Name2-(3-bromophenyl)-4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
SMILESCCc1ccc(-c2noc(-c3nn(-c4cccc(Br)c4)c(=O)c4ccccc34)n2)cc1
InChIInChI=1S/C24H17BrN4O2/c1-2-15-10-12-16(13-11-15)22-26-23(31-28-22)21-19-8-3-4-9-20(19)24(30)29(27-21)18-7-5-6-17(25)14-18/h3-14H,2H2,1H3
InChIKeyWMIZDOTVRQQQRU-UHFFFAOYSA-N
XLogP5.43
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.33
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
The IUPAC name of 2-(3-bromophenyl)-4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one (CID 50928381) is 2-(3-bromophenyl)-4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one.
What is the SMILES notation for 2-(3-bromophenyl)-4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
The canonical SMILES for 2-(3-bromophenyl)-4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one is CCc1ccc(-c2noc(-c3nn(-c4cccc(Br)c4)c(=O)c4ccccc34)n2)cc1.
What is the InChIKey of 2-(3-bromophenyl)-4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
The InChIKey is WMIZDOTVRQQQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN4O2/c1-2-15-10-12-16(13-11-15)22-26-23(31-28-22)21-19-8-3-4-9-20(19)24(30)29(27-21)18-7-5-6-17(25)14-18/h3-14H,2H2,1H3.
What are the key properties of 2-(3-bromophenyl)-4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
2-(3-bromophenyl)-4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one has a molecular weight of 473.33 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one is sourced from PubChem (CID 50928381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).