(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(4-methylphenyl)-4-oxobutanoate

C20H18N2O4 — CID 16500672

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C20H18N2O4/c1-14-7-9-15(10-8-14)17(23)11-12-19(24)25-13-18-21-22-20(26-18)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3
InChIKeyUVBQDZBIEPGUMZ-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.75
Rot. Bonds7

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(4-methylphenyl)-4-oxobutanoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(4-methylphenyl)-4-oxobutanoate (PubChem CID 16500672) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(4-methylphenyl)-4-oxobutanoate
PubChem CID16500672
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C20H18N2O4/c1-14-7-9-15(10-8-14)17(23)11-12-19(24)25-13-18-21-22-20(26-18)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3
InChIKeyUVBQDZBIEPGUMZ-UHFFFAOYSA-N
XLogP3.75
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(4-methylphenyl)-4-oxobutanoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(4-methylphenyl)-4-oxobutanoate (CID 16500672) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(4-methylphenyl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCc2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(4-methylphenyl)-4-oxobutanoate?
The InChIKey is UVBQDZBIEPGUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-14-7-9-15(10-8-14)17(23)11-12-19(24)25-13-18-21-22-20(26-18)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(4-methylphenyl)-4-oxobutanoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(4-methylphenyl)-4-oxobutanoate has a molecular weight of 350.37 g/mol, XLogP of 3.75, 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-(4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 16500672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).