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

C19H18N2O5 — CID 158454122

IUPAC1-[4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]-2-hydroxyethanone
SMILESCOc1ccc(-c2nc(Cc3ccc(C(=O)CO)cc3)no2)cc1OC
InChIInChI=1S/C19H18N2O5/c1-24-16-8-7-14(10-17(16)25-2)19-20-18(21-26-19)9-12-3-5-13(6-4-12)15(23)11-22/h3-8,10,22H,9,11H2,1-2H3
InChIKeyBVJUKLXWXHMLOT-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.52
Rot. Bonds7

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

1-[4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]-2-hydroxyethanone (PubChem CID 158454122) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 1-[4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]-2-hydroxyethanone
PubChem CID158454122
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name1-[4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]-2-hydroxyethanone
SMILESCOc1ccc(-c2nc(Cc3ccc(C(=O)CO)cc3)no2)cc1OC
InChIInChI=1S/C19H18N2O5/c1-24-16-8-7-14(10-17(16)25-2)19-20-18(21-26-19)9-12-3-5-13(6-4-12)15(23)11-22/h3-8,10,22H,9,11H2,1-2H3
InChIKeyBVJUKLXWXHMLOT-UHFFFAOYSA-N
XLogP2.52
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid
CID 135357506
3-(3,4-dimethoxyphenyl)-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 91917207
5-(3,4-dimethoxyphenyl)-3-propyl-1,2,4-oxadiazole
CID 768428
1-[4-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone
CID 159036950
2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 62342099
2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136751064
ethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379413
2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328687
ethyl 3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate
CID 63357944
4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 61375130
3-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 4691489
3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 60863892

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]-2-hydroxyethanone (CID 158454122) is 1-[4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]-2-hydroxyethanone is COc1ccc(-c2nc(Cc3ccc(C(=O)CO)cc3)no2)cc1OC.
What is the InChIKey of 1-[4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]-2-hydroxyethanone?
The InChIKey is BVJUKLXWXHMLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-24-16-8-7-14(10-17(16)25-2)19-20-18(21-26-19)9-12-3-5-13(6-4-12)15(23)11-22/h3-8,10,22H,9,11H2,1-2H3.
What are the key properties of 1-[4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]-2-hydroxyethanone?
1-[4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]-2-hydroxyethanone has a molecular weight of 354.36 g/mol, XLogP of 2.52, 7 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)-1,2,4-oxadiazol-3-yl]methyl]phenyl]-2-hydroxyethanone is sourced from PubChem (CID 158454122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).