4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroxy-2,3-dihydroinden-1-one

C21H20N2O6 — CID 174631933

IUPAC4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroxy-2,3-dihydroinden-1-one
SMILESCCOc1ccc(-c2nc(-c3cccc4c3C(O)C(O)C4=O)no2)cc1OCC
InChIInChI=1S/C21H20N2O6/c1-3-27-14-9-8-11(10-15(14)28-4-2)21-22-20(23-29-21)13-7-5-6-12-16(13)18(25)19(26)17(12)24/h5-10,18-19,25-26H,3-4H2,1-2H3
InChIKeyKFIJRVBPIARFMR-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.79
Rot. Bonds6

About 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroxy-2,3-dihydroinden-1-one

4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroxy-2,3-dihydroinden-1-one (PubChem CID 174631933) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroxy-2,3-dihydroinden-1-one
PubChem CID174631933
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroxy-2,3-dihydroinden-1-one
SMILESCCOc1ccc(-c2nc(-c3cccc4c3C(O)C(O)C4=O)no2)cc1OCC
InChIInChI=1S/C21H20N2O6/c1-3-27-14-9-8-11(10-15(14)28-4-2)21-22-20(23-29-21)13-7-5-6-12-16(13)18(25)19(26)17(12)24/h5-10,18-19,25-26H,3-4H2,1-2H3
InChIKeyKFIJRVBPIARFMR-UHFFFAOYSA-N
XLogP2.79
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroxy-2,3-dihydroinden-1-one with MolForge

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Related Compounds

5-(3,4-diethoxyphenyl)-3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole
CID 58344618
5-(3,4-diethoxyphenyl)-3-(1-methyl-2,3-dihydroindol-4-yl)-1,2,4-oxadiazole
CID 59145467
3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 42281999
2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N,N-diethylethanamine
CID 126612740
N-[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]cyclobutanecarboxamide
CID 35521962
ethyl 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindole-1-carbonyl]amino]acetate
CID 66615061
5-chloro-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-iodophenol
CID 136509872
5-(3,4-diethoxyphenyl)-3-isoquinolin-3-yl-1,2,4-oxadiazole
CID 25110373
[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methanamine
CID 143910304
2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid
CID 23010360
N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine
CID 70928062
5-[3-ethoxy-4-(2-(18F)fluoroethoxy)phenyl]-3-phenyl-1,2,4-oxadiazole
CID 159007615

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroxy-2,3-dihydroinden-1-one?
The IUPAC name of 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroxy-2,3-dihydroinden-1-one (CID 174631933) is 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroxy-2,3-dihydroinden-1-one?
The canonical SMILES for 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroxy-2,3-dihydroinden-1-one is CCOc1ccc(-c2nc(-c3cccc4c3C(O)C(O)C4=O)no2)cc1OCC.
What is the InChIKey of 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroxy-2,3-dihydroinden-1-one?
The InChIKey is KFIJRVBPIARFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-3-27-14-9-8-11(10-15(14)28-4-2)21-22-20(23-29-21)13-7-5-6-12-16(13)18(25)19(26)17(12)24/h5-10,18-19,25-26H,3-4H2,1-2H3.
What are the key properties of 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroxy-2,3-dihydroinden-1-one?
4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroxy-2,3-dihydroinden-1-one has a molecular weight of 396.40 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-dihydroxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 174631933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).