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

C21H20N2O3 — CID 129490152

IUPAC2-[(2S,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole
SMILESC[C@@H]1c2ccccc2O[C@@H]1c1nnc([C@H]2CCO[C@@H]2c2ccccc2)o1
InChIInChI=1S/C21H20N2O3/c1-13-15-9-5-6-10-17(15)25-18(13)21-23-22-20(26-21)16-11-12-24-19(16)14-7-3-2-4-8-14/h2-10,13,16,18-19H,11-12H2,1H3/t13-,16+,18+,19-/m1/s1
InChIKeySOMBAGLBFCGAKL-SKSLQVBQSA-N
MW348.40 g/mol
LogP4.55
Rot. Bonds3

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

2-[(2S,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole (PubChem CID 129490152) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[(2S,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2S,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole
PubChem CID129490152
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-[(2S,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole
SMILESC[C@@H]1c2ccccc2O[C@@H]1c1nnc([C@H]2CCO[C@@H]2c2ccccc2)o1
InChIInChI=1S/C21H20N2O3/c1-13-15-9-5-6-10-17(15)25-18(13)21-23-22-20(26-21)16-11-12-24-19(16)14-7-3-2-4-8-14/h2-10,13,16,18-19H,11-12H2,1H3/t13-,16+,18+,19-/m1/s1
InChIKeySOMBAGLBFCGAKL-SKSLQVBQSA-N
XLogP4.55
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(2S,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole (CID 129490152) is 2-[(2S,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2S,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2S,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole is C[C@@H]1c2ccccc2O[C@@H]1c1nnc([C@H]2CCO[C@@H]2c2ccccc2)o1.
What is the InChIKey of 2-[(2S,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole?
The InChIKey is SOMBAGLBFCGAKL-SKSLQVBQSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-13-15-9-5-6-10-17(15)25-18(13)21-23-22-20(26-21)16-11-12-24-19(16)14-7-3-2-4-8-14/h2-10,13,16,18-19H,11-12H2,1H3/t13-,16+,18+,19-/m1/s1.
What are the key properties of 2-[(2S,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole?
2-[(2S,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole has a molecular weight of 348.40 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 129490152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).