2-(4-fluorobenzene-6-id-1-yl)-1,3-oxazole;(Z)-4-hydroxypent-3-en-2-one;iridium

C14H13FIrNO3- — CID 59343982

IUPAC2-(4-fluorobenzene-6-id-1-yl)-1,3-oxazole;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Fc1c[c-]c(-c2ncco2)cc1.[Ir]
InChIInChI=1S/C9H5FNO.C5H8O2.Ir/c10-8-3-1-7(2-4-8)9-11-5-6-12-9;1-4(6)3-5(2)7;/h1,3-6H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyWNYICVAAWQONHU-LWFKIUJUSA-N
MW454.48 g/mol
LogP3.32
Rot. Bonds2

About 2-(4-fluorobenzene-6-id-1-yl)-1,3-oxazole;(Z)-4-hydroxypent-3-en-2-one;iridium

2-(4-fluorobenzene-6-id-1-yl)-1,3-oxazole;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 59343982) has the molecular formula C14H13FIrNO3- and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-1,3-oxazole;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-1,3-oxazole;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID59343982
Molecular FormulaC14H13FIrNO3-
Molecular Weight454.48 g/mol
Exact Mass455.05
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-1,3-oxazole;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Fc1c[c-]c(-c2ncco2)cc1.[Ir]
InChIInChI=1S/C9H5FNO.C5H8O2.Ir/c10-8-3-1-7(2-4-8)9-11-5-6-12-9;1-4(6)3-5(2)7;/h1,3-6H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyWNYICVAAWQONHU-LWFKIUJUSA-N
XLogP3.32
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorobenzene-6-id-1-yl)-1,3-oxazole;iridium
CID 21032976
1-(2,4-difluorobenzene-6-id-1-yl)-6-fluoroisoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58401107
4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane
CID 152840159
bis(2-(4-ethynylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139249289
2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pyridine-2-carboxylic acid
CID 91866468
bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;4-hydroxypent-3-en-2-one;tetrakis(iridium)
CID 159055411
2-(4-tert-butylbenzene-2,6-diid-1-yl)pyrimidine;bis(2-(4-tert-butylbenzene-6-id-1-yl)pyrimidine);bis(4-hydroxypent-3-en-2-one);bis(iridium)
CID 158853823
2-(2,4-difluorobenzene-6-id-1-yl)-4-propan-2-yloxypyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 58401271
bis(9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59546725
4-fluoro-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine
CID 158770789
2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;heptakis(iridium)
CID 160973323
(Z)-4-hydroxypent-3-en-2-one;iridium;1-(2,4,5-trifluorobenzene-6-id-1-yl)isoquinoline
CID 59476034

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-1,3-oxazole;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-1,3-oxazole;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 59343982) is 2-(4-fluorobenzene-6-id-1-yl)-1,3-oxazole;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-1,3-oxazole;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-1,3-oxazole;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Fc1c[c-]c(-c2ncco2)cc1.[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-1,3-oxazole;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is WNYICVAAWQONHU-LWFKIUJUSA-N. The full InChI is InChI=1S/C9H5FNO.C5H8O2.Ir/c10-8-3-1-7(2-4-8)9-11-5-6-12-9;1-4(6)3-5(2)7;/h1,3-6H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-1,3-oxazole;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-(4-fluorobenzene-6-id-1-yl)-1,3-oxazole;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 454.48 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)-1,3-oxazole;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 59343982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).