[4-[5-(4-methoxy-4-oxobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid

C13H15BN2O5 — CID 58343901

IUPAC[4-[5-(4-methoxy-4-oxobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid
SMILESCOC(=O)CCCc1nnc(-c2ccc(B(O)O)cc2)o1
InChIInChI=1S/C13H15BN2O5/c1-20-12(17)4-2-3-11-15-16-13(21-11)9-5-7-10(8-6-9)14(18)19/h5-8,18-19H,2-4H2,1H3
InChIKeyWKNFREYZOJKCPR-UHFFFAOYSA-N
MW290.08 g/mol
LogP-0.09
Rot. Bonds6

About [4-[5-(4-methoxy-4-oxobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid

[4-[5-(4-methoxy-4-oxobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid (PubChem CID 58343901) has the molecular formula C13H15BN2O5 and a molecular weight of 290.08 g/mol. Its IUPAC name is [4-[5-(4-methoxy-4-oxobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[5-(4-methoxy-4-oxobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid
PubChem CID58343901
Molecular FormulaC13H15BN2O5
Molecular Weight290.08 g/mol
Exact Mass290.11
IUPAC Name[4-[5-(4-methoxy-4-oxobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid
SMILESCOC(=O)CCCc1nnc(-c2ccc(B(O)O)cc2)o1
InChIInChI=1S/C13H15BN2O5/c1-20-12(17)4-2-3-11-15-16-13(21-11)9-5-7-10(8-6-9)14(18)19/h5-8,18-19H,2-4H2,1H3
InChIKeyWKNFREYZOJKCPR-UHFFFAOYSA-N
XLogP-0.09
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.08
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[5-(4-methoxy-4-oxobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid with MolForge

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Related Compounds

methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoate
CID 66610564
methyl 5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pentanoate
CID 59027826
[4-[5-(3,3,4,4,4-pentafluorobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid
CID 44518801
4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 39400194
4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 23986643
4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 39352729
methyl 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoate
CID 62013028
4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 54929432
[4-[5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]phenyl]boronic acid
CID 58343692
N-butyl-3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110335010
(4-chlorophenyl) 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 134049813
N-(1-hydroxypropan-2-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide
CID 110890211

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-methoxy-4-oxobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid?
The IUPAC name of [4-[5-(4-methoxy-4-oxobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid (CID 58343901) is [4-[5-(4-methoxy-4-oxobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[5-(4-methoxy-4-oxobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid?
The canonical SMILES for [4-[5-(4-methoxy-4-oxobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid is COC(=O)CCCc1nnc(-c2ccc(B(O)O)cc2)o1.
What is the InChIKey of [4-[5-(4-methoxy-4-oxobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid?
The InChIKey is WKNFREYZOJKCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BN2O5/c1-20-12(17)4-2-3-11-15-16-13(21-11)9-5-7-10(8-6-9)14(18)19/h5-8,18-19H,2-4H2,1H3.
What are the key properties of [4-[5-(4-methoxy-4-oxobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid?
[4-[5-(4-methoxy-4-oxobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid has a molecular weight of 290.08 g/mol, XLogP of -0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-methoxy-4-oxobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 58343901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).