1-[4-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone

C20H20N2O5 — CID 159036950

IUPAC1-[4-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone
SMILESCOc1ccc(Cc2nnc(Cc3ccc(C(=O)CO)cc3)o2)cc1OC
InChIInChI=1S/C20H20N2O5/c1-25-17-8-5-14(9-18(17)26-2)11-20-22-21-19(27-20)10-13-3-6-15(7-4-13)16(24)12-23/h3-9,23H,10-12H2,1-2H3
InChIKeyJVOPOZSXTAEILK-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.44
Rot. Bonds8

About 1-[4-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone

1-[4-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone (PubChem CID 159036950) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 1-[4-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone
PubChem CID159036950
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name1-[4-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone
SMILESCOc1ccc(Cc2nnc(Cc3ccc(C(=O)CO)cc3)o2)cc1OC
InChIInChI=1S/C20H20N2O5/c1-25-17-8-5-14(9-18(17)26-2)11-20-22-21-19(27-20)10-13-3-6-15(7-4-13)16(24)12-23/h3-9,23H,10-12H2,1-2H3
InChIKeyJVOPOZSXTAEILK-UHFFFAOYSA-N
XLogP2.44
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone (CID 159036950) is 1-[4-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone is COc1ccc(Cc2nnc(Cc3ccc(C(=O)CO)cc3)o2)cc1OC.
What is the InChIKey of 1-[4-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone?
The InChIKey is JVOPOZSXTAEILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-25-17-8-5-14(9-18(17)26-2)11-20-22-21-19(27-20)10-13-3-6-15(7-4-13)16(24)12-23/h3-9,23H,10-12H2,1-2H3.
What are the key properties of 1-[4-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone?
1-[4-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone has a molecular weight of 368.39 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone is sourced from PubChem (CID 159036950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).