4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol

C21H22N2O4 — CID 25110382

IUPAC4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol
SMILESCCOc1ccc(-c2nc(-c3cccc4c3CCC4O)no2)cc1OCC
InChIInChI=1S/C21H22N2O4/c1-3-25-18-11-8-13(12-19(18)26-4-2)21-22-20(23-27-21)16-7-5-6-15-14(16)9-10-17(15)24/h5-8,11-12,17,24H,3-4,9-10H2,1-2H3
InChIKeyRFNAOFFZMHTEFM-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.18
Rot. Bonds6

About 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol

4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol (PubChem CID 25110382) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol
PubChem CID25110382
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol
SMILESCCOc1ccc(-c2nc(-c3cccc4c3CCC4O)no2)cc1OCC
InChIInChI=1S/C21H22N2O4/c1-3-25-18-11-8-13(12-19(18)26-4-2)21-22-20(23-27-21)16-7-5-6-15-14(16)9-10-17(15)24/h5-8,11-12,17,24H,3-4,9-10H2,1-2H3
InChIKeyRFNAOFFZMHTEFM-UHFFFAOYSA-N
XLogP4.18
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol (CID 25110382) is 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol is CCOc1ccc(-c2nc(-c3cccc4c3CCC4O)no2)cc1OCC.
What is the InChIKey of 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol?
The InChIKey is RFNAOFFZMHTEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-25-18-11-8-13(12-19(18)26-4-2)21-22-20(23-27-21)16-7-5-6-15-14(16)9-10-17(15)24/h5-8,11-12,17,24H,3-4,9-10H2,1-2H3.
What are the key properties of 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol?
4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol has a molecular weight of 366.42 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 25110382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).