2,6-dimethoxy-4-[(E)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenol

C20H20N2O4 — CID 138583146

IUPAC2,6-dimethoxy-4-[(E)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenol
SMILESCOc1cc(/C=C/c2nc(CCc3ccccc3)no2)cc(OC)c1O
InChIInChI=1S/C20H20N2O4/c1-24-16-12-15(13-17(25-2)20(16)23)9-11-19-21-18(22-26-19)10-8-14-6-4-3-5-7-14/h3-7,9,11-13,23H,8,10H2,1-2H3/b11-9+
InChIKeySAKWHNKNFLNQQR-PKNBQFBNSA-N
MW352.39 g/mol
LogP3.75
Rot. Bonds7

About 2,6-dimethoxy-4-[(E)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenol

2,6-dimethoxy-4-[(E)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenol (PubChem CID 138583146) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[(E)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenol.

Molecular Properties

Compound Name2,6-dimethoxy-4-[(E)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenol
PubChem CID138583146
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name2,6-dimethoxy-4-[(E)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenol
SMILESCOc1cc(/C=C/c2nc(CCc3ccccc3)no2)cc(OC)c1O
InChIInChI=1S/C20H20N2O4/c1-24-16-12-15(13-17(25-2)20(16)23)9-11-19-21-18(22-26-19)10-8-14-6-4-3-5-7-14/h3-7,9,11-13,23H,8,10H2,1-2H3/b11-9+
InChIKeySAKWHNKNFLNQQR-PKNBQFBNSA-N
XLogP3.75
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[(E)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenol?
The IUPAC name of 2,6-dimethoxy-4-[(E)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenol (CID 138583146) is 2,6-dimethoxy-4-[(E)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenol.
What is the SMILES notation for 2,6-dimethoxy-4-[(E)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenol?
The canonical SMILES for 2,6-dimethoxy-4-[(E)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenol is COc1cc(/C=C/c2nc(CCc3ccccc3)no2)cc(OC)c1O.
What is the InChIKey of 2,6-dimethoxy-4-[(E)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenol?
The InChIKey is SAKWHNKNFLNQQR-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-24-16-12-15(13-17(25-2)20(16)23)9-11-19-21-18(22-26-19)10-8-14-6-4-3-5-7-14/h3-7,9,11-13,23H,8,10H2,1-2H3/b11-9+.
What are the key properties of 2,6-dimethoxy-4-[(E)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenol?
2,6-dimethoxy-4-[(E)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenol has a molecular weight of 352.39 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[(E)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenol is sourced from PubChem (CID 138583146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).