5-(3,4-diethoxyphenyl)-3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole

C22H24N2O3 — CID 58344618

IUPAC5-(3,4-diethoxyphenyl)-3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4C)no2)cc1OCC
InChIInChI=1S/C22H24N2O3/c1-4-25-19-12-10-15(13-20(19)26-5-2)22-23-21(24-27-22)18-8-6-7-16-14(3)9-11-17(16)18/h6-8,10,12-14H,4-5,9,11H2,1-3H3/t14-/m0/s1
InChIKeyPVVVYHCJYNEZEB-AWEZNQCLSA-N
MW364.45 g/mol
LogP5.25
Rot. Bonds6

About 5-(3,4-diethoxyphenyl)-3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole

5-(3,4-diethoxyphenyl)-3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole (PubChem CID 58344618) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 5-(3,4-diethoxyphenyl)-3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3,4-diethoxyphenyl)-3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole
PubChem CID58344618
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name5-(3,4-diethoxyphenyl)-3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4C)no2)cc1OCC
InChIInChI=1S/C22H24N2O3/c1-4-25-19-12-10-15(13-20(19)26-5-2)22-23-21(24-27-22)18-8-6-7-16-14(3)9-11-17(16)18/h6-8,10,12-14H,4-5,9,11H2,1-3H3/t14-/m0/s1
InChIKeyPVVVYHCJYNEZEB-AWEZNQCLSA-N
XLogP5.25
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-diethoxyphenyl)-3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3,4-diethoxyphenyl)-3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole (CID 58344618) is 5-(3,4-diethoxyphenyl)-3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,4-diethoxyphenyl)-3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,4-diethoxyphenyl)-3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole is CCOc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4C)no2)cc1OCC.
What is the InChIKey of 5-(3,4-diethoxyphenyl)-3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole?
The InChIKey is PVVVYHCJYNEZEB-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-4-25-19-12-10-15(13-20(19)26-5-2)22-23-21(24-27-22)18-8-6-7-16-14(3)9-11-17(16)18/h6-8,10,12-14H,4-5,9,11H2,1-3H3/t14-/m0/s1.
What are the key properties of 5-(3,4-diethoxyphenyl)-3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole?
5-(3,4-diethoxyphenyl)-3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole has a molecular weight of 364.45 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-diethoxyphenyl)-3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 58344618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).