4-[(E)-2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2,6-dimethoxyphenol

C19H18N2O4 — CID 138582482

IUPAC4-[(E)-2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2,6-dimethoxyphenol
SMILESCOc1cc(/C=C/c2nc(Cc3ccccc3)no2)cc(OC)c1O
InChIInChI=1S/C19H18N2O4/c1-23-15-10-14(11-16(24-2)19(15)22)8-9-18-20-17(21-25-18)12-13-6-4-3-5-7-13/h3-11,22H,12H2,1-2H3/b9-8+
InChIKeyQXSPXAKACWHJQF-CMDGGOBGSA-N
MW338.36 g/mol
LogP3.55
Rot. Bonds6

About 4-[(E)-2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2,6-dimethoxyphenol

4-[(E)-2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2,6-dimethoxyphenol (PubChem CID 138582482) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-[(E)-2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[(E)-2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2,6-dimethoxyphenol
PubChem CID138582482
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name4-[(E)-2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2,6-dimethoxyphenol
SMILESCOc1cc(/C=C/c2nc(Cc3ccccc3)no2)cc(OC)c1O
InChIInChI=1S/C19H18N2O4/c1-23-15-10-14(11-16(24-2)19(15)22)8-9-18-20-17(21-25-18)12-13-6-4-3-5-7-13/h3-11,22H,12H2,1-2H3/b9-8+
InChIKeyQXSPXAKACWHJQF-CMDGGOBGSA-N
XLogP3.55
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[(E)-2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2,6-dimethoxyphenol (CID 138582482) is 4-[(E)-2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[(E)-2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[(E)-2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2,6-dimethoxyphenol is COc1cc(/C=C/c2nc(Cc3ccccc3)no2)cc(OC)c1O.
What is the InChIKey of 4-[(E)-2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2,6-dimethoxyphenol?
The InChIKey is QXSPXAKACWHJQF-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-23-15-10-14(11-16(24-2)19(15)22)8-9-18-20-17(21-25-18)12-13-6-4-3-5-7-13/h3-11,22H,12H2,1-2H3/b9-8+.
What are the key properties of 4-[(E)-2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2,6-dimethoxyphenol?
4-[(E)-2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2,6-dimethoxyphenol has a molecular weight of 338.36 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 138582482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).