[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate

C23H22N4O4 — CID 36834987

IUPAC[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
SMILESCc1ccccc1-c1nnc(-c2ccc(C(=O)OCc3nc(CC(C)C)no3)cc2)o1
InChIInChI=1S/C23H22N4O4/c1-14(2)12-19-24-20(31-27-19)13-29-23(28)17-10-8-16(9-11-17)21-25-26-22(30-21)18-7-5-4-6-15(18)3/h4-11,14H,12-13H2,1-3H3
InChIKeyHGBHFTVWYMIHLX-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.65
Rot. Bonds7

About [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate (PubChem CID 36834987) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate.

Molecular Properties

Compound Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
PubChem CID36834987
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
SMILESCc1ccccc1-c1nnc(-c2ccc(C(=O)OCc3nc(CC(C)C)no3)cc2)o1
InChIInChI=1S/C23H22N4O4/c1-14(2)12-19-24-20(31-27-19)13-29-23(28)17-10-8-16(9-11-17)21-25-26-22(30-21)18-7-5-4-6-15(18)3/h4-11,14H,12-13H2,1-3H3
InChIKeyHGBHFTVWYMIHLX-UHFFFAOYSA-N
XLogP4.65
TPSA104.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate (CID 36834987) is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate.
What is the SMILES notation for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The canonical SMILES for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate is Cc1ccccc1-c1nnc(-c2ccc(C(=O)OCc3nc(CC(C)C)no3)cc2)o1.
What is the InChIKey of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The InChIKey is HGBHFTVWYMIHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-14(2)12-19-24-20(31-27-19)13-29-23(28)17-10-8-16(9-11-17)21-25-26-22(30-21)18-7-5-4-6-15(18)3/h4-11,14H,12-13H2,1-3H3.
What are the key properties of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate has a molecular weight of 418.45 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate is sourced from PubChem (CID 36834987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).