5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-octyl-1,2,4-oxadiazole

C20H28N2O3 — CID 53374537

IUPAC5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-octyl-1,2,4-oxadiazole
SMILESCCCCCCCCc1noc(/C=C/c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C20H28N2O3/c1-4-5-6-7-8-9-10-19-21-20(25-22-19)14-12-16-11-13-17(23-2)18(15-16)24-3/h11-15H,4-10H2,1-3H3/b14-12+
InChIKeyYCEDLOGLEUYLQP-WYMLVPIESA-N
MW344.46 g/mol
LogP5.16
Rot. Bonds11

About 5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-octyl-1,2,4-oxadiazole

5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-octyl-1,2,4-oxadiazole (PubChem CID 53374537) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-octyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-octyl-1,2,4-oxadiazole
PubChem CID53374537
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-octyl-1,2,4-oxadiazole
SMILESCCCCCCCCc1noc(/C=C/c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C20H28N2O3/c1-4-5-6-7-8-9-10-19-21-20(25-22-19)14-12-16-11-13-17(23-2)18(15-16)24-3/h11-15H,4-10H2,1-3H3/b14-12+
InChIKeyYCEDLOGLEUYLQP-WYMLVPIESA-N
XLogP5.16
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.46
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]-3-propyl-1,2,4-oxadiazole
CID 53374250
N-[2-methoxy-5-[2-(3-propyl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]methanesulfonamide
CID 67396842
3-[(3,4-dimethoxyphenyl)methyl]-5-[2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole
CID 15995429
1-[5-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865999
3,5-bis[(E)-2-(3-methoxy-4-pentoxyphenyl)ethenyl]-1,2-oxazole
CID 46947065
3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole
CID 19658114
5-ethenyl-3-octyl-1,2,4-oxadiazole
CID 156799943
1,2-dimethoxy-4-[(E)-pent-1-enyl]benzene
CID 12892889
6-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1-propylquinoxalin-2-one
CID 53065252
5-[2-(4-heptylphenyl)ethenyl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole
CID 3128917
6-[5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one
CID 71842821
5-[5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole
CID 71842801

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-octyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-octyl-1,2,4-oxadiazole (CID 53374537) is 5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-octyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-octyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-octyl-1,2,4-oxadiazole is CCCCCCCCc1noc(/C=C/c2ccc(OC)c(OC)c2)n1.
What is the InChIKey of 5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-octyl-1,2,4-oxadiazole?
The InChIKey is YCEDLOGLEUYLQP-WYMLVPIESA-N. The full InChI is InChI=1S/C20H28N2O3/c1-4-5-6-7-8-9-10-19-21-20(25-22-19)14-12-16-11-13-17(23-2)18(15-16)24-3/h11-15H,4-10H2,1-3H3/b14-12+.
What are the key properties of 5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-octyl-1,2,4-oxadiazole?
5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-octyl-1,2,4-oxadiazole has a molecular weight of 344.46 g/mol, XLogP of 5.16, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-octyl-1,2,4-oxadiazole is sourced from PubChem (CID 53374537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).