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

C19H17N3O4 — CID 8894701

IUPAC[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)NCc2nc(-c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C19H17N3O4/c1-12-3-5-14(6-4-12)18-21-17(26-22-18)11-20-19(24)15-7-9-16(10-8-15)25-13(2)23/h3-10H,11H2,1-2H3,(H,20,24)
InChIKeyVSSGRRJIIFATRG-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.90
Rot. Bonds5

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

[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate (PubChem CID 8894701) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate
PubChem CID8894701
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)NCc2nc(-c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C19H17N3O4/c1-12-3-5-14(6-4-12)18-21-17(26-22-18)11-20-19(24)15-7-9-16(10-8-15)25-13(2)23/h3-10H,11H2,1-2H3,(H,20,24)
InChIKeyVSSGRRJIIFATRG-UHFFFAOYSA-N
XLogP2.90
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylprop-2-enoxy)benzamide
CID 18524898
[2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate
CID 8894982
phenyl N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 110322864
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856
N-[[3-[4-(4-methylphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-2-phenylacetamide
CID 53103259
2,4-dimethoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 2997012
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] acetate
CID 154709033
2,6-dichloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 8875106
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)acetamide
CID 2997200
(E)-3-(4-methoxyphenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]but-2-enamide
CID 110417037
4-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8836781
4-[(4-methyl-1,3-thiazol-2-yl)methoxy]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 121094244

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate?
The IUPAC name of [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate (CID 8894701) is [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate?
The canonical SMILES for [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)NCc2nc(-c3ccc(C)cc3)no2)cc1.
What is the InChIKey of [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate?
The InChIKey is VSSGRRJIIFATRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-12-3-5-14(6-4-12)18-21-17(26-22-18)11-20-19(24)15-7-9-16(10-8-15)25-13(2)23/h3-10H,11H2,1-2H3,(H,20,24).
What are the key properties of [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate?
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate has a molecular weight of 351.36 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 8894701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).