3-[(4-methoxyphenyl)methyl]-5-[(2S,3S)-3-phenyloxolan-2-yl]-1,2,4-oxadiazole

C20H20N2O3 — CID 128994621

IUPAC3-[(4-methoxyphenyl)methyl]-5-[(2S,3S)-3-phenyloxolan-2-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2noc([C@H]3OCC[C@H]3c3ccccc3)n2)cc1
InChIInChI=1S/C20H20N2O3/c1-23-16-9-7-14(8-10-16)13-18-21-20(25-22-18)19-17(11-12-24-19)15-5-3-2-4-6-15/h2-10,17,19H,11-13H2,1H3/t17-,19-/m0/s1
InChIKeyVBCJIXZBDHUQKT-HKUYNNGSSA-N
MW336.39 g/mol
LogP3.91
Rot. Bonds5

About 3-[(4-methoxyphenyl)methyl]-5-[(2S,3S)-3-phenyloxolan-2-yl]-1,2,4-oxadiazole

3-[(4-methoxyphenyl)methyl]-5-[(2S,3S)-3-phenyloxolan-2-yl]-1,2,4-oxadiazole (PubChem CID 128994621) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-5-[(2S,3S)-3-phenyloxolan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-5-[(2S,3S)-3-phenyloxolan-2-yl]-1,2,4-oxadiazole
PubChem CID128994621
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name3-[(4-methoxyphenyl)methyl]-5-[(2S,3S)-3-phenyloxolan-2-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2noc([C@H]3OCC[C@H]3c3ccccc3)n2)cc1
InChIInChI=1S/C20H20N2O3/c1-23-16-9-7-14(8-10-16)13-18-21-20(25-22-18)19-17(11-12-24-19)15-5-3-2-4-6-15/h2-10,17,19H,11-13H2,1H3/t17-,19-/m0/s1
InChIKeyVBCJIXZBDHUQKT-HKUYNNGSSA-N
XLogP3.91
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-5-[(2S,3S)-3-phenyloxolan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-5-[(2S,3S)-3-phenyloxolan-2-yl]-1,2,4-oxadiazole (CID 128994621) is 3-[(4-methoxyphenyl)methyl]-5-[(2S,3S)-3-phenyloxolan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-5-[(2S,3S)-3-phenyloxolan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-5-[(2S,3S)-3-phenyloxolan-2-yl]-1,2,4-oxadiazole is COc1ccc(Cc2noc([C@H]3OCC[C@H]3c3ccccc3)n2)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-5-[(2S,3S)-3-phenyloxolan-2-yl]-1,2,4-oxadiazole?
The InChIKey is VBCJIXZBDHUQKT-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-23-16-9-7-14(8-10-16)13-18-21-20(25-22-18)19-17(11-12-24-19)15-5-3-2-4-6-15/h2-10,17,19H,11-13H2,1H3/t17-,19-/m0/s1.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-5-[(2S,3S)-3-phenyloxolan-2-yl]-1,2,4-oxadiazole?
3-[(4-methoxyphenyl)methyl]-5-[(2S,3S)-3-phenyloxolan-2-yl]-1,2,4-oxadiazole has a molecular weight of 336.39 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-5-[(2S,3S)-3-phenyloxolan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 128994621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).