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

C23H15BrN4O2 — CID 50928378

IUPAC2-(3-bromophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
SMILESCc1ccc(-c2noc(-c3nn(-c4cccc(Br)c4)c(=O)c4ccccc34)n2)cc1
InChIInChI=1S/C23H15BrN4O2/c1-14-9-11-15(12-10-14)21-25-22(30-27-21)20-18-7-2-3-8-19(18)23(29)28(26-20)17-6-4-5-16(24)13-17/h2-13H,1H3
InChIKeyCZLXTUKANQVUAP-UHFFFAOYSA-N
MW459.30 g/mol
LogP5.17
Rot. Bonds3

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

2-(3-bromophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one (PubChem CID 50928378) has the molecular formula C23H15BrN4O2 and a molecular weight of 459.30 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
PubChem CID50928378
Molecular FormulaC23H15BrN4O2
Molecular Weight459.30 g/mol
Exact Mass458.04
IUPAC Name2-(3-bromophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
SMILESCc1ccc(-c2noc(-c3nn(-c4cccc(Br)c4)c(=O)c4ccccc34)n2)cc1
InChIInChI=1S/C23H15BrN4O2/c1-14-9-11-15(12-10-14)21-25-22(30-27-21)20-18-7-2-3-8-19(18)23(29)28(26-20)17-6-4-5-16(24)13-17/h2-13H,1H3
InChIKeyCZLXTUKANQVUAP-UHFFFAOYSA-N
XLogP5.17
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.30
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-bromophenyl)-4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928381
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
4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)phthalazin-1-one
CID 50928304
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methylphenyl)phthalazin-1-one
CID 50928266
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methylphenyl)phthalazin-1-one
CID 53082896
2-(4-methylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928283
2-(4-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928371
2-(3-methylsulfanylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928434
2-(4-methoxyphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928286
4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylphthalazin-1-one
CID 50928243
2-(3-chloro-2-methylphenyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 3739978

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
The IUPAC name of 2-(3-bromophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one (CID 50928378) is 2-(3-bromophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one.
What is the SMILES notation for 2-(3-bromophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
The canonical SMILES for 2-(3-bromophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one is Cc1ccc(-c2noc(-c3nn(-c4cccc(Br)c4)c(=O)c4ccccc34)n2)cc1.
What is the InChIKey of 2-(3-bromophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
The InChIKey is CZLXTUKANQVUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN4O2/c1-14-9-11-15(12-10-14)21-25-22(30-27-21)20-18-7-2-3-8-19(18)23(29)28(26-20)17-6-4-5-16(24)13-17/h2-13H,1H3.
What are the key properties of 2-(3-bromophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
2-(3-bromophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one has a molecular weight of 459.30 g/mol, XLogP of 5.17, 3 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-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one is sourced from PubChem (CID 50928378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).