(2,6-dimethylphenyl) 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate

C19H18N2O3 — CID 9192024

IUPAC(2,6-dimethylphenyl) 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
SMILESCc1cccc(C)c1OC(=O)CCc1nc(-c2ccccc2)no1
InChIInChI=1S/C19H18N2O3/c1-13-7-6-8-14(2)18(13)23-17(22)12-11-16-20-19(21-24-16)15-9-4-3-5-10-15/h3-10H,11-12H2,1-2H3
InChIKeyXEJLFFBNCXZWLF-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.89
Rot. Bonds5

About (2,6-dimethylphenyl) 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate

(2,6-dimethylphenyl) 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate (PubChem CID 9192024) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
PubChem CID9192024
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(2,6-dimethylphenyl) 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
SMILESCc1cccc(C)c1OC(=O)CCc1nc(-c2ccccc2)no1
InChIInChI=1S/C19H18N2O3/c1-13-7-6-8-14(2)18(13)23-17(22)12-11-16-20-19(21-24-16)15-9-4-3-5-10-15/h3-10H,11-12H2,1-2H3
InChIKeyXEJLFFBNCXZWLF-UHFFFAOYSA-N
XLogP3.89
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyloxy]benzoate
CID 9192156
methyl 3-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 22343201
(2,6-dichlorophenyl)methyl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 4855284
N'-[2-(2,6-dimethylphenoxy)acetyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanehydrazide
CID 9087609
N-(2-ethyl-6-methylphenyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762283
2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 7017713
3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 102054948
methyl 3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 44543077
methyl 3-[3-[4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 22343336
N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide
CID 110323289
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-propylpropanamide
CID 3159509
(4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24592474

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate?
The IUPAC name of (2,6-dimethylphenyl) 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate (CID 9192024) is (2,6-dimethylphenyl) 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate.
What is the SMILES notation for (2,6-dimethylphenyl) 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate?
The canonical SMILES for (2,6-dimethylphenyl) 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate is Cc1cccc(C)c1OC(=O)CCc1nc(-c2ccccc2)no1.
What is the InChIKey of (2,6-dimethylphenyl) 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate?
The InChIKey is XEJLFFBNCXZWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-13-7-6-8-14(2)18(13)23-17(22)12-11-16-20-19(21-24-16)15-9-4-3-5-10-15/h3-10H,11-12H2,1-2H3.
What are the key properties of (2,6-dimethylphenyl) 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate?
(2,6-dimethylphenyl) 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate has a molecular weight of 322.36 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate is sourced from PubChem (CID 9192024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).