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

C21H20N2O4 — CID 46528753

IUPAC(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)OCc2nc(C(C)C)no2)cc1
InChIInChI=1S/C21H20N2O4/c1-13(2)20-22-18(27-23-20)12-26-21(25)17-7-5-4-6-16(17)19(24)15-10-8-14(3)9-11-15/h4-11,13H,12H2,1-3H3
InChIKeyFFPQEAHZPPOZGA-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.09
Rot. Bonds6

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

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylbenzoyl)benzoate (PubChem CID 46528753) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylbenzoyl)benzoate.

Molecular Properties

Compound Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylbenzoyl)benzoate
PubChem CID46528753
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)OCc2nc(C(C)C)no2)cc1
InChIInChI=1S/C21H20N2O4/c1-13(2)20-22-18(27-23-20)12-26-21(25)17-7-5-4-6-16(17)19(24)15-10-8-14(3)9-11-15/h4-11,13H,12H2,1-3H3
InChIKeyFFPQEAHZPPOZGA-UHFFFAOYSA-N
XLogP4.09
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55539950
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate
CID 46528666
(2-methylphenyl)methyl 2-(4-methylbenzoyl)benzoate
CID 7718093
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-hydroxybenzoate
CID 55539427
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate
CID 16540219
1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate
CID 56504594
ethyl 4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoate
CID 60721315
methyl 3-methyl-5-[[2-(4-methylbenzoyl)benzoyl]oxymethyl]furan-2-carboxylate
CID 46600954
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-methylbenzoyl)benzoate
CID 2109285
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 30591489
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 30591293
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 30591354

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylbenzoyl)benzoate?
The IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylbenzoyl)benzoate (CID 46528753) is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylbenzoyl)benzoate.
What is the SMILES notation for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylbenzoyl)benzoate?
The canonical SMILES for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylbenzoyl)benzoate is Cc1ccc(C(=O)c2ccccc2C(=O)OCc2nc(C(C)C)no2)cc1.
What is the InChIKey of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylbenzoyl)benzoate?
The InChIKey is FFPQEAHZPPOZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-13(2)20-22-18(27-23-20)12-26-21(25)17-7-5-4-6-16(17)19(24)15-10-8-14(3)9-11-15/h4-11,13H,12H2,1-3H3.
What are the key properties of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylbenzoyl)benzoate?
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylbenzoyl)benzoate has a molecular weight of 364.40 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylbenzoyl)benzoate is sourced from PubChem (CID 46528753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).