propan-2-yl 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoate

C14H16N2O4 — CID 84596799

IUPACpropan-2-yl 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoate
SMILESCOCc1nnc(-c2cccc(C(=O)OC(C)C)c2)o1
InChIInChI=1S/C14H16N2O4/c1-9(2)19-14(17)11-6-4-5-10(7-11)13-16-15-12(20-13)8-18-3/h4-7,9H,8H2,1-3H3
InChIKeyHERICRXZBBYKEA-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.45
Rot. Bonds5

About propan-2-yl 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoate

propan-2-yl 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoate (PubChem CID 84596799) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is propan-2-yl 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoate
PubChem CID84596799
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namepropan-2-yl 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoate
SMILESCOCc1nnc(-c2cccc(C(=O)OC(C)C)c2)o1
InChIInChI=1S/C14H16N2O4/c1-9(2)19-14(17)11-6-4-5-10(7-11)13-16-15-12(20-13)8-18-3/h4-7,9H,8H2,1-3H3
InChIKeyHERICRXZBBYKEA-UHFFFAOYSA-N
XLogP2.45
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate
CID 651752
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl benzoate
CID 5178828
Butyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate
CID 589249
3-[[Oxo-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methoxy]methyl]benzoic acid ethyl ester
CID 1249317
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2092000
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(4-methylphenyl)-4-oxobutanoate
CID 16500672
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7194951
1,3,4-Oxadiazole-2-methanol, 5-(3-methylphenyl)-
CID 3041364
1,3,4-Oxadiazole-2-methanol, 5-phenyl-, methylcarbamate (ester)
CID 3041363
Benzyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 1286674
4-(Isopropoxycarbonyl)benzyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 2212727
Methyl 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 162653144

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoate?
The IUPAC name of propan-2-yl 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoate (CID 84596799) is propan-2-yl 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoate.
What is the SMILES notation for propan-2-yl 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoate?
The canonical SMILES for propan-2-yl 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoate is COCc1nnc(-c2cccc(C(=O)OC(C)C)c2)o1.
What is the InChIKey of propan-2-yl 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoate?
The InChIKey is HERICRXZBBYKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-9(2)19-14(17)11-6-4-5-10(7-11)13-16-15-12(20-13)8-18-3/h4-7,9H,8H2,1-3H3.
What are the key properties of propan-2-yl 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoate?
propan-2-yl 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoate has a molecular weight of 276.29 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoate is sourced from PubChem (CID 84596799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).