methyl 2-[(4-fluorophenyl)-iodomethylidene]-4-methyl-3-oxopentanoate

C14H14FIO3 — CID 173371193

IUPACmethyl 2-[(4-fluorophenyl)-iodomethylidene]-4-methyl-3-oxopentanoate
SMILESCOC(=O)C(C(=O)C(C)C)=C(I)c1ccc(F)cc1
InChIInChI=1S/C14H14FIO3/c1-8(2)13(17)11(14(18)19-3)12(16)9-4-6-10(15)7-5-9/h4-8H,1-3H3
InChIKeyVKRPTSVIQIRCMD-UHFFFAOYSA-N
MW376.17 g/mol
LogP3.37
Rot. Bonds4

About methyl 2-[(4-fluorophenyl)-iodomethylidene]-4-methyl-3-oxopentanoate

methyl 2-[(4-fluorophenyl)-iodomethylidene]-4-methyl-3-oxopentanoate (PubChem CID 173371193) has the molecular formula C14H14FIO3 and a molecular weight of 376.17 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)-iodomethylidene]-4-methyl-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)-iodomethylidene]-4-methyl-3-oxopentanoate
PubChem CID173371193
Molecular FormulaC14H14FIO3
Molecular Weight376.17 g/mol
Exact Mass376.00
IUPAC Namemethyl 2-[(4-fluorophenyl)-iodomethylidene]-4-methyl-3-oxopentanoate
SMILESCOC(=O)C(C(=O)C(C)C)=C(I)c1ccc(F)cc1
InChIInChI=1S/C14H14FIO3/c1-8(2)13(17)11(14(18)19-3)12(16)9-4-6-10(15)7-5-9/h4-8H,1-3H3
InChIKeyVKRPTSVIQIRCMD-UHFFFAOYSA-N
XLogP3.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.17
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)-iodomethylidene]-4-methyl-3-oxopentanoate?
The IUPAC name of methyl 2-[(4-fluorophenyl)-iodomethylidene]-4-methyl-3-oxopentanoate (CID 173371193) is methyl 2-[(4-fluorophenyl)-iodomethylidene]-4-methyl-3-oxopentanoate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)-iodomethylidene]-4-methyl-3-oxopentanoate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)-iodomethylidene]-4-methyl-3-oxopentanoate is COC(=O)C(C(=O)C(C)C)=C(I)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[(4-fluorophenyl)-iodomethylidene]-4-methyl-3-oxopentanoate?
The InChIKey is VKRPTSVIQIRCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FIO3/c1-8(2)13(17)11(14(18)19-3)12(16)9-4-6-10(15)7-5-9/h4-8H,1-3H3.
What are the key properties of methyl 2-[(4-fluorophenyl)-iodomethylidene]-4-methyl-3-oxopentanoate?
methyl 2-[(4-fluorophenyl)-iodomethylidene]-4-methyl-3-oxopentanoate has a molecular weight of 376.17 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenyl)-iodomethylidene]-4-methyl-3-oxopentanoate is sourced from PubChem (CID 173371193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).