ethyl 2-(2-fluorobenzene-5-ide-1-carbonyl)prop-2-enoate;tungsten;yttrium

C12H9FO3WY-2 — CID 59112030

IUPACethyl 2-(2-fluorobenzene-5-ide-1-carbonyl)prop-2-enoate;tungsten;yttrium
SMILES[H]/[C-]=C(/C(=O)OCC)C(=O)c1c[c-]ccc1F.[W].[Y]
InChIInChI=1S/C12H9FO3.W.Y/c1-3-16-12(15)8(2)11(14)9-6-4-5-7-10(9)13;;/h2,5-7H,3H2,1H3;;/q-2;;
InChIKeyHWMAZDGLUQMDSI-UHFFFAOYSA-N
MW492.95 g/mol
LogP1.73
Rot. Bonds4

About ethyl 2-(2-fluorobenzene-5-ide-1-carbonyl)prop-2-enoate;tungsten;yttrium

ethyl 2-(2-fluorobenzene-5-ide-1-carbonyl)prop-2-enoate;tungsten;yttrium (PubChem CID 59112030) has the molecular formula C12H9FO3WY-2 and a molecular weight of 492.95 g/mol. Its IUPAC name is ethyl 2-(2-fluorobenzene-5-ide-1-carbonyl)prop-2-enoate;tungsten;yttrium.

Molecular Properties

Compound Nameethyl 2-(2-fluorobenzene-5-ide-1-carbonyl)prop-2-enoate;tungsten;yttrium
PubChem CID59112030
Molecular FormulaC12H9FO3WY-2
Molecular Weight492.95 g/mol
Exact Mass492.91
IUPAC Nameethyl 2-(2-fluorobenzene-5-ide-1-carbonyl)prop-2-enoate;tungsten;yttrium
SMILES[H]/[C-]=C(/C(=O)OCC)C(=O)c1c[c-]ccc1F.[W].[Y]
InChIInChI=1S/C12H9FO3.W.Y/c1-3-16-12(15)8(2)11(14)9-6-4-5-7-10(9)13;;/h2,5-7H,3H2,1H3;;/q-2;;
InChIKeyHWMAZDGLUQMDSI-UHFFFAOYSA-N
XLogP1.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.95
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluorobenzene-5-ide-1-carbonyl)prop-2-enoate;tungsten;yttrium?
The IUPAC name of ethyl 2-(2-fluorobenzene-5-ide-1-carbonyl)prop-2-enoate;tungsten;yttrium (CID 59112030) is ethyl 2-(2-fluorobenzene-5-ide-1-carbonyl)prop-2-enoate;tungsten;yttrium.
What is the SMILES notation for ethyl 2-(2-fluorobenzene-5-ide-1-carbonyl)prop-2-enoate;tungsten;yttrium?
The canonical SMILES for ethyl 2-(2-fluorobenzene-5-ide-1-carbonyl)prop-2-enoate;tungsten;yttrium is [H]/[C-]=C(/C(=O)OCC)C(=O)c1c[c-]ccc1F.[W].[Y].
What is the InChIKey of ethyl 2-(2-fluorobenzene-5-ide-1-carbonyl)prop-2-enoate;tungsten;yttrium?
The InChIKey is HWMAZDGLUQMDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FO3.W.Y/c1-3-16-12(15)8(2)11(14)9-6-4-5-7-10(9)13;;/h2,5-7H,3H2,1H3;;/q-2;;.
What are the key properties of ethyl 2-(2-fluorobenzene-5-ide-1-carbonyl)prop-2-enoate;tungsten;yttrium?
ethyl 2-(2-fluorobenzene-5-ide-1-carbonyl)prop-2-enoate;tungsten;yttrium has a molecular weight of 492.95 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluorobenzene-5-ide-1-carbonyl)prop-2-enoate;tungsten;yttrium is sourced from PubChem (CID 59112030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).