3-[(3,4-dimethoxyphenyl)methyl]-5-(4-methyl-1-phenylpentan-2-yl)-1,2,4-oxadiazole

C23H28N2O3 — CID 166322863

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-5-(4-methyl-1-phenylpentan-2-yl)-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2noc(C(Cc3ccccc3)CC(C)C)n2)cc1OC
InChIInChI=1S/C23H28N2O3/c1-16(2)12-19(13-17-8-6-5-7-9-17)23-24-22(25-28-23)15-18-10-11-20(26-3)21(14-18)27-4/h5-11,14,16,19H,12-13,15H2,1-4H3
InChIKeyRIYBITMMHWWUEM-UHFFFAOYSA-N
MW380.49 g/mol
LogP5.05
Rot. Bonds9

About 3-[(3,4-dimethoxyphenyl)methyl]-5-(4-methyl-1-phenylpentan-2-yl)-1,2,4-oxadiazole

3-[(3,4-dimethoxyphenyl)methyl]-5-(4-methyl-1-phenylpentan-2-yl)-1,2,4-oxadiazole (PubChem CID 166322863) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-5-(4-methyl-1-phenylpentan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-5-(4-methyl-1-phenylpentan-2-yl)-1,2,4-oxadiazole
PubChem CID166322863
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-5-(4-methyl-1-phenylpentan-2-yl)-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2noc(C(Cc3ccccc3)CC(C)C)n2)cc1OC
InChIInChI=1S/C23H28N2O3/c1-16(2)12-19(13-17-8-6-5-7-9-17)23-24-22(25-28-23)15-18-10-11-20(26-3)21(14-18)27-4/h5-11,14,16,19H,12-13,15H2,1-4H3
InChIKeyRIYBITMMHWWUEM-UHFFFAOYSA-N
XLogP5.05
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-5-(4-methyl-1-phenylpentan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-5-(4-methyl-1-phenylpentan-2-yl)-1,2,4-oxadiazole (CID 166322863) is 3-[(3,4-dimethoxyphenyl)methyl]-5-(4-methyl-1-phenylpentan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-5-(4-methyl-1-phenylpentan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-5-(4-methyl-1-phenylpentan-2-yl)-1,2,4-oxadiazole is COc1ccc(Cc2noc(C(Cc3ccccc3)CC(C)C)n2)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-5-(4-methyl-1-phenylpentan-2-yl)-1,2,4-oxadiazole?
The InChIKey is RIYBITMMHWWUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-16(2)12-19(13-17-8-6-5-7-9-17)23-24-22(25-28-23)15-18-10-11-20(26-3)21(14-18)27-4/h5-11,14,16,19H,12-13,15H2,1-4H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-5-(4-methyl-1-phenylpentan-2-yl)-1,2,4-oxadiazole?
3-[(3,4-dimethoxyphenyl)methyl]-5-(4-methyl-1-phenylpentan-2-yl)-1,2,4-oxadiazole has a molecular weight of 380.49 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-5-(4-methyl-1-phenylpentan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 166322863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).