4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one

C27H23N3O4 — CID 51364339

IUPAC4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one
SMILESCCc1ccc(-n2cc(-c3nc(-c4cc(OC)cc(OC)c4)no3)c3ccccc3c2=O)cc1
InChIInChI=1S/C27H23N3O4/c1-4-17-9-11-19(12-10-17)30-16-24(22-7-5-6-8-23(22)27(30)31)26-28-25(29-34-26)18-13-20(32-2)15-21(14-18)33-3/h5-16H,4H2,1-3H3
InChIKeyDFVRWZVZECNTEE-UHFFFAOYSA-N
MW453.50 g/mol
LogP5.29
Rot. Bonds6

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

4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one (PubChem CID 51364339) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one
PubChem CID51364339
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one
SMILESCCc1ccc(-n2cc(-c3nc(-c4cc(OC)cc(OC)c4)no3)c3ccccc3c2=O)cc1
InChIInChI=1S/C27H23N3O4/c1-4-17-9-11-19(12-10-17)30-16-24(22-7-5-6-8-23(22)27(30)31)26-28-25(29-34-26)18-13-20(32-2)15-21(14-18)33-3/h5-16H,4H2,1-3H3
InChIKeyDFVRWZVZECNTEE-UHFFFAOYSA-N
XLogP5.29
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
CID 53082062
2-(4-methoxyphenyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
CID 45499945
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one
CID 53082116
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
CID 51364266
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
CID 53082056
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)isoquinolin-1-one
CID 53082073
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53007308
4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-fluorophenyl)isoquinolin-1-one
CID 53082181
2-(4-fluorophenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one
CID 51364346
4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one
CID 53082138
4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53082027
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53034197

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one?
The IUPAC name of 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one (CID 51364339) is 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one.
What is the SMILES notation for 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one?
The canonical SMILES for 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one is CCc1ccc(-n2cc(-c3nc(-c4cc(OC)cc(OC)c4)no3)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one?
The InChIKey is DFVRWZVZECNTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-4-17-9-11-19(12-10-17)30-16-24(22-7-5-6-8-23(22)27(30)31)26-28-25(29-34-26)18-13-20(32-2)15-21(14-18)33-3/h5-16H,4H2,1-3H3.
What are the key properties of 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one?
4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one has a molecular weight of 453.50 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one is sourced from PubChem (CID 51364339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).