2-[[4-[5-[(2E,4E)-4,5-diethoxy-2-ethyl-5-iodopenta-2,4-dienyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol

C24H32IN3O4 — CID 163711799

IUPAC2-[[4-[5-[(2E,4E)-4,5-diethoxy-2-ethyl-5-iodopenta-2,4-dienyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol
SMILESCCO/C(I)=C(/C=C(\CC)Cc1nc(-c2cccc3c2CCC3NCCO)no1)OCC
InChIInChI=1S/C24H32IN3O4/c1-4-16(14-21(30-5-2)23(25)31-6-3)15-22-27-24(28-32-22)19-9-7-8-18-17(19)10-11-20(18)26-12-13-29/h7-9,14,20,26,29H,4-6,10-13,15H2,1-3H3/b16-14+,23-21-
InChIKeyKJXKHUGAXSZVJT-WVRMCDPLSA-N
MW553.44 g/mol
LogP4.86
Rot. Bonds12

About 2-[[4-[5-[(2E,4E)-4,5-diethoxy-2-ethyl-5-iodopenta-2,4-dienyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol

2-[[4-[5-[(2E,4E)-4,5-diethoxy-2-ethyl-5-iodopenta-2,4-dienyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol (PubChem CID 163711799) has the molecular formula C24H32IN3O4 and a molecular weight of 553.44 g/mol. Its IUPAC name is 2-[[4-[5-[(2E,4E)-4,5-diethoxy-2-ethyl-5-iodopenta-2,4-dienyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-[5-[(2E,4E)-4,5-diethoxy-2-ethyl-5-iodopenta-2,4-dienyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol
PubChem CID163711799
Molecular FormulaC24H32IN3O4
Molecular Weight553.44 g/mol
Exact Mass553.14
IUPAC Name2-[[4-[5-[(2E,4E)-4,5-diethoxy-2-ethyl-5-iodopenta-2,4-dienyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol
SMILESCCO/C(I)=C(/C=C(\CC)Cc1nc(-c2cccc3c2CCC3NCCO)no1)OCC
InChIInChI=1S/C24H32IN3O4/c1-4-16(14-21(30-5-2)23(25)31-6-3)15-22-27-24(28-32-22)19-9-7-8-18-17(19)10-11-20(18)26-12-13-29/h7-9,14,20,26,29H,4-6,10-13,15H2,1-3H3/b16-14+,23-21-
InChIKeyKJXKHUGAXSZVJT-WVRMCDPLSA-N
XLogP4.86
TPSA89.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.44
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[(2E,4E)-4,5-diethoxy-2-ethyl-5-iodopenta-2,4-dienyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol?
The IUPAC name of 2-[[4-[5-[(2E,4E)-4,5-diethoxy-2-ethyl-5-iodopenta-2,4-dienyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol (CID 163711799) is 2-[[4-[5-[(2E,4E)-4,5-diethoxy-2-ethyl-5-iodopenta-2,4-dienyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-[5-[(2E,4E)-4,5-diethoxy-2-ethyl-5-iodopenta-2,4-dienyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol?
The canonical SMILES for 2-[[4-[5-[(2E,4E)-4,5-diethoxy-2-ethyl-5-iodopenta-2,4-dienyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol is CCO/C(I)=C(/C=C(\CC)Cc1nc(-c2cccc3c2CCC3NCCO)no1)OCC.
What is the InChIKey of 2-[[4-[5-[(2E,4E)-4,5-diethoxy-2-ethyl-5-iodopenta-2,4-dienyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol?
The InChIKey is KJXKHUGAXSZVJT-WVRMCDPLSA-N. The full InChI is InChI=1S/C24H32IN3O4/c1-4-16(14-21(30-5-2)23(25)31-6-3)15-22-27-24(28-32-22)19-9-7-8-18-17(19)10-11-20(18)26-12-13-29/h7-9,14,20,26,29H,4-6,10-13,15H2,1-3H3/b16-14+,23-21-.
What are the key properties of 2-[[4-[5-[(2E,4E)-4,5-diethoxy-2-ethyl-5-iodopenta-2,4-dienyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol?
2-[[4-[5-[(2E,4E)-4,5-diethoxy-2-ethyl-5-iodopenta-2,4-dienyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol has a molecular weight of 553.44 g/mol, XLogP of 4.86, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[(2E,4E)-4,5-diethoxy-2-ethyl-5-iodopenta-2,4-dienyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol is sourced from PubChem (CID 163711799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).