[3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazol-5-yl] acetate

C19H21N3O5 — CID 5273036

IUPAC[3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazol-5-yl] acetate
SMILESCC(=O)Oc1nc(-c2cc(C)c(OCCCc3cc(C)no3)c(C)c2)no1
InChIInChI=1S/C19H21N3O5/c1-11-8-15(18-20-19(27-22-18)25-14(4)23)9-12(2)17(11)24-7-5-6-16-10-13(3)21-26-16/h8-10H,5-7H2,1-4H3
InChIKeyDIDSFGWVMHHLGW-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.59
Rot. Bonds7

About [3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazol-5-yl] acetate

[3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazol-5-yl] acetate (PubChem CID 5273036) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is [3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazol-5-yl] acetate.

Molecular Properties

Compound Name[3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazol-5-yl] acetate
PubChem CID5273036
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name[3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazol-5-yl] acetate
SMILESCC(=O)Oc1nc(-c2cc(C)c(OCCCc3cc(C)no3)c(C)c2)no1
InChIInChI=1S/C19H21N3O5/c1-11-8-15(18-20-19(27-22-18)25-14(4)23)9-12(2)17(11)24-7-5-6-16-10-13(3)21-26-16/h8-10H,5-7H2,1-4H3
InChIKeyDIDSFGWVMHHLGW-UHFFFAOYSA-N
XLogP3.59
TPSA100.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazol-5-yl] acetate?
The IUPAC name of [3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazol-5-yl] acetate (CID 5273036) is [3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazol-5-yl] acetate.
What is the SMILES notation for [3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazol-5-yl] acetate?
The canonical SMILES for [3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazol-5-yl] acetate is CC(=O)Oc1nc(-c2cc(C)c(OCCCc3cc(C)no3)c(C)c2)no1.
What is the InChIKey of [3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazol-5-yl] acetate?
The InChIKey is DIDSFGWVMHHLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-11-8-15(18-20-19(27-22-18)25-14(4)23)9-12(2)17(11)24-7-5-6-16-10-13(3)21-26-16/h8-10H,5-7H2,1-4H3.
What are the key properties of [3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazol-5-yl] acetate?
[3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazol-5-yl] acetate has a molecular weight of 371.39 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazol-5-yl] acetate is sourced from PubChem (CID 5273036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).