[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] propanoate

C18H16N2O3 — CID 2993467

IUPAC[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(-c2nc(-c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C18H16N2O3/c1-3-16(21)22-15-10-8-14(9-11-15)18-19-17(20-23-18)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3
InChIKeyIMTBHCOHVUCPCG-UHFFFAOYSA-N
MW308.34 g/mol
LogP4.03
Rot. Bonds4

About [4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] propanoate

[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] propanoate (PubChem CID 2993467) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is [4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] propanoate.

Molecular Properties

Compound Name[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] propanoate
PubChem CID2993467
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(-c2nc(-c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C18H16N2O3/c1-3-16(21)22-15-10-8-14(9-11-15)18-19-17(20-23-18)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3
InChIKeyIMTBHCOHVUCPCG-UHFFFAOYSA-N
XLogP4.03
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 54.03
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

[4-[5-(4-undecanoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl] undecanoate
CID 132607488
5-(4-ethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 867105
[4-[5-(4-propanoylphenyl)-1,2,4-oxadiazol-3-yl]phenyl] benzoate
CID 144750230
2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-propylacetamide
CID 25238298
2-methoxyethyl prop-2-enoate;[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate
CID 90943875
[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 59204295
[4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate
CID 132607487
[4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate
CID 101493245
3-(4-bromophenyl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 752268
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate
CID 8894701
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] acetate
CID 154709033
2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 25238116

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] propanoate?
The IUPAC name of [4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] propanoate (CID 2993467) is [4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] propanoate.
What is the SMILES notation for [4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] propanoate?
The canonical SMILES for [4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] propanoate is CCC(=O)Oc1ccc(-c2nc(-c3ccc(C)cc3)no2)cc1.
What is the InChIKey of [4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] propanoate?
The InChIKey is IMTBHCOHVUCPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-3-16(21)22-15-10-8-14(9-11-15)18-19-17(20-23-18)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3.
What are the key properties of [4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] propanoate?
[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] propanoate has a molecular weight of 308.34 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] propanoate is sourced from PubChem (CID 2993467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).