4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one

C18H14N4O2 — CID 52940422

IUPAC4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one
SMILESCc1ccc(-c2noc(-c3n[nH]c(=O)c4ccccc34)n2)cc1C
InChIInChI=1S/C18H14N4O2/c1-10-7-8-12(9-11(10)2)16-19-18(24-22-16)15-13-5-3-4-6-14(13)17(23)21-20-15/h3-9H,1-2H3,(H,21,23)
InChIKeyJFYXPHRMVVYDDE-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.26
Rot. Bonds2

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

4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one (PubChem CID 52940422) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one
PubChem CID52940422
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one
SMILESCc1ccc(-c2noc(-c3n[nH]c(=O)c4ccccc34)n2)cc1C
InChIInChI=1S/C18H14N4O2/c1-10-7-8-12(9-11(10)2)16-19-18(24-22-16)15-13-5-3-4-6-14(13)17(23)21-20-15/h3-9H,1-2H3,(H,21,23)
InChIKeyJFYXPHRMVVYDDE-UHFFFAOYSA-N
XLogP3.26
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one?
The IUPAC name of 4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one (CID 52940422) is 4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one is Cc1ccc(-c2noc(-c3n[nH]c(=O)c4ccccc34)n2)cc1C.
What is the InChIKey of 4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one?
The InChIKey is JFYXPHRMVVYDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/c1-10-7-8-12(9-11(10)2)16-19-18(24-22-16)15-13-5-3-4-6-14(13)17(23)21-20-15/h3-9H,1-2H3,(H,21,23).
What are the key properties of 4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one?
4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one has a molecular weight of 318.34 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 52940422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).