2-(4-chlorophenyl)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one

C24H17ClN4O4 — CID 53082937

IUPAC2-(4-chlorophenyl)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
SMILESCOc1ccc(-c2noc(-c3nn(-c4ccc(Cl)cc4)c(=O)c4ccccc34)n2)c(OC)c1
InChIInChI=1S/C24H17ClN4O4/c1-31-16-11-12-19(20(13-16)32-2)22-26-23(33-28-22)21-17-5-3-4-6-18(17)24(30)29(27-21)15-9-7-14(25)8-10-15/h3-13H,1-2H3
InChIKeyDTBBVVHNRFYXRS-UHFFFAOYSA-N
MW460.88 g/mol
LogP4.77
Rot. Bonds5

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

2-(4-chlorophenyl)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one (PubChem CID 53082937) has the molecular formula C24H17ClN4O4 and a molecular weight of 460.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
PubChem CID53082937
Molecular FormulaC24H17ClN4O4
Molecular Weight460.88 g/mol
Exact Mass460.09
IUPAC Name2-(4-chlorophenyl)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
SMILESCOc1ccc(-c2noc(-c3nn(-c4ccc(Cl)cc4)c(=O)c4ccccc34)n2)c(OC)c1
InChIInChI=1S/C24H17ClN4O4/c1-31-16-11-12-19(20(13-16)32-2)22-26-23(33-28-22)21-17-5-3-4-6-18(17)24(30)29(27-21)15-9-7-14(25)8-10-15/h3-13H,1-2H3
InChIKeyDTBBVVHNRFYXRS-UHFFFAOYSA-N
XLogP4.77
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.88
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-ethylphenyl)-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 53082971
2-(4-methoxyphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928286
4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)phthalazin-1-one
CID 50928330
4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one
CID 53082138
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)phthalazin-1-one
CID 53082918
2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,4-dimethylphenyl)phthalazin-1-one
CID 50819524
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methylphenyl)phthalazin-1-one
CID 50928266
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
CID 53082056
3-(2,4-dimethoxyphenyl)-5-(2-methoxyquinolin-4-yl)-1,2,4-oxadiazole
CID 166253902
2-(4-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928371
2-(3-chloro-2-methylphenyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 3739978
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methylphenyl)phthalazin-1-one
CID 53082896

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
The IUPAC name of 2-(4-chlorophenyl)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one (CID 53082937) is 2-(4-chlorophenyl)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one is COc1ccc(-c2noc(-c3nn(-c4ccc(Cl)cc4)c(=O)c4ccccc34)n2)c(OC)c1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
The InChIKey is DTBBVVHNRFYXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O4/c1-31-16-11-12-19(20(13-16)32-2)22-26-23(33-28-22)21-17-5-3-4-6-18(17)24(30)29(27-21)15-9-7-14(25)8-10-15/h3-13H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
2-(4-chlorophenyl)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one has a molecular weight of 460.88 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one is sourced from PubChem (CID 53082937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).