(2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoic acid

C13H13FO3 — CID 21245106

IUPAC(2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoic acid
SMILESCC(C)C(=O)/C(=C\c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H13FO3/c1-8(2)12(15)11(13(16)17)7-9-3-5-10(14)6-4-9/h3-8H,1-2H3,(H,16,17)/b11-7+
InChIKeyWDLYDJSNAFEEFC-YRNVUSSQSA-N
MW236.24 g/mol
LogP2.52
Rot. Bonds4

About (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoic acid

(2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoic acid (PubChem CID 21245106) has the molecular formula C13H13FO3 and a molecular weight of 236.24 g/mol. Its IUPAC name is (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoic acid.

Molecular Properties

Compound Name(2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoic acid
PubChem CID21245106
Molecular FormulaC13H13FO3
Molecular Weight236.24 g/mol
Exact Mass236.08
IUPAC Name(2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoic acid
SMILESCC(C)C(=O)/C(=C\c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H13FO3/c1-8(2)12(15)11(13(16)17)7-9-3-5-10(14)6-4-9/h3-8H,1-2H3,(H,16,17)/b11-7+
InChIKeyWDLYDJSNAFEEFC-YRNVUSSQSA-N
XLogP2.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

N-(4-fluorophenyl)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanamide
CID 87895075
hexyl 2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate
CID 141184903
(E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid
CID 57435524
2-[(4-fluorophenyl)methylidene]-3-methylbutan-1-ol
CID 79335798
4-fluorobenzaldehyde;3-(4-fluorophenyl)-2-methylprop-2-enoic acid
CID 159204345
methyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate
CID 15924232
(E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 5399285
2-[(4-hydroxyphenyl)methylidene]propanedioic acid
CID 519420
S-tert-butyl (2Z)-2-benzylidene-4-methyl-3-oxopentanethioate
CID 101178123
2-carbonoperoxoyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 173209680
N-[(E)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ylidene]hydroxylamine
CID 173132678
2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 3653010

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoic acid?
The IUPAC name of (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoic acid (CID 21245106) is (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoic acid.
What is the SMILES notation for (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoic acid?
The canonical SMILES for (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoic acid is CC(C)C(=O)/C(=C\c1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoic acid?
The InChIKey is WDLYDJSNAFEEFC-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H13FO3/c1-8(2)12(15)11(13(16)17)7-9-3-5-10(14)6-4-9/h3-8H,1-2H3,(H,16,17)/b11-7+.
What are the key properties of (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoic acid?
(2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoic acid has a molecular weight of 236.24 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoic acid is sourced from PubChem (CID 21245106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).