(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(propan-2-yloxymethyl)benzoate

C20H20N2O4 — CID 8985549

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C20H20N2O4/c1-14(2)24-12-15-8-10-17(11-9-15)20(23)25-13-18-21-22-19(26-18)16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3
InChIKeyKIEQVDXHRHKCSD-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.02
Rot. Bonds7

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(propan-2-yloxymethyl)benzoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(propan-2-yloxymethyl)benzoate (PubChem CID 8985549) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(propan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(propan-2-yloxymethyl)benzoate
PubChem CID8985549
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C20H20N2O4/c1-14(2)24-12-15-8-10-17(11-9-15)20(23)25-13-18-21-22-19(26-18)16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3
InChIKeyKIEQVDXHRHKCSD-UHFFFAOYSA-N
XLogP4.02
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(hydroxymethyl)benzoate
CID 8845155
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204116
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-methylpyrazole-4-carboxylate
CID 27926807
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl furan-2-carboxylate
CID 2081182
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromo-4-methoxybenzoate
CID 8875963
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate
CID 2642860
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 31858135
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-phenylsulfanylpropanoate
CID 78546049
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2647341
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 16513152
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753629
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 2669364

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(propan-2-yloxymethyl)benzoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(propan-2-yloxymethyl)benzoate (CID 8985549) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(propan-2-yloxymethyl)benzoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(propan-2-yloxymethyl)benzoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(propan-2-yloxymethyl)benzoate is CC(C)OCc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(propan-2-yloxymethyl)benzoate?
The InChIKey is KIEQVDXHRHKCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-14(2)24-12-15-8-10-17(11-9-15)20(23)25-13-18-21-22-19(26-18)16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(propan-2-yloxymethyl)benzoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(propan-2-yloxymethyl)benzoate has a molecular weight of 352.39 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(propan-2-yloxymethyl)benzoate is sourced from PubChem (CID 8985549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).