(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-propoxybenzoate

C14H16N2O4 — CID 60518657

IUPAC(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-propoxybenzoate
SMILESCCCOc1cccc(C(=O)OCc2nc(C)no2)c1
InChIInChI=1S/C14H16N2O4/c1-3-7-18-12-6-4-5-11(8-12)14(17)19-9-13-15-10(2)16-20-13/h4-6,8H,3,7,9H2,1-2H3
InChIKeyJTHHTZLVKBAEKL-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.52
Rot. Bonds6

About (3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-propoxybenzoate

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-propoxybenzoate (PubChem CID 60518657) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-propoxybenzoate.

Molecular Properties

Compound Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-propoxybenzoate
PubChem CID60518657
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-propoxybenzoate
SMILESCCCOc1cccc(C(=O)OCc2nc(C)no2)c1
InChIInChI=1S/C14H16N2O4/c1-3-7-18-12-6-4-5-11(8-12)14(17)19-9-13-15-10(2)16-20-13/h4-6,8H,3,7,9H2,1-2H3
InChIKeyJTHHTZLVKBAEKL-UHFFFAOYSA-N
XLogP2.52
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1,3-benzothiazole-6-carboxylate
CID 18147223
3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethoxy]benzoic acid
CID 106419734
(2-ethyl-1,3-thiazol-4-yl)methyl 3-propoxybenzoate
CID 60518626
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
acetyl 3-propoxybenzoate
CID 54339605
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(benzenesulfonylmethyl)benzoate
CID 60518876
3-propoxybenzamide
CID 22311435
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 55539579
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-cyanobenzoate
CID 31530709
2-(diethylamino)ethyl 3-propoxybenzoate
CID 175666282
propan-2-yl 3-propoxybenzoate
CID 60979538
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 42887002

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-propoxybenzoate?
The IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-propoxybenzoate (CID 60518657) is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-propoxybenzoate.
What is the SMILES notation for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-propoxybenzoate?
The canonical SMILES for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-propoxybenzoate is CCCOc1cccc(C(=O)OCc2nc(C)no2)c1.
What is the InChIKey of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-propoxybenzoate?
The InChIKey is JTHHTZLVKBAEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-7-18-12-6-4-5-11(8-12)14(17)19-9-13-15-10(2)16-20-13/h4-6,8H,3,7,9H2,1-2H3.
What are the key properties of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-propoxybenzoate?
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-propoxybenzoate has a molecular weight of 276.29 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-propoxybenzoate is sourced from PubChem (CID 60518657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).