(E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid

C11H9FO3 — CID 57435524

IUPAC(E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid
SMILESC/C(=C\c1ccc(F)cc1)C(=O)C(=O)O
InChIInChI=1S/C11H9FO3/c1-7(10(13)11(14)15)6-8-2-4-9(12)5-3-8/h2-6H,1H3,(H,14,15)/b7-6+
InChIKeyZCEUBBXWINVSTB-VOTSOKGWSA-N
MW208.19 g/mol
LogP1.88
Rot. Bonds3

About (E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid

(E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid (PubChem CID 57435524) has the molecular formula C11H9FO3 and a molecular weight of 208.19 g/mol. Its IUPAC name is (E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid
PubChem CID57435524
Molecular FormulaC11H9FO3
Molecular Weight208.19 g/mol
Exact Mass208.05
IUPAC Name(E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid
SMILESC/C(=C\c1ccc(F)cc1)C(=O)C(=O)O
InChIInChI=1S/C11H9FO3/c1-7(10(13)11(14)15)6-8-2-4-9(12)5-3-8/h2-6H,1H3,(H,14,15)/b7-6+
InChIKeyZCEUBBXWINVSTB-VOTSOKGWSA-N
XLogP1.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
CID 15110556
4-fluorobenzaldehyde;3-(4-fluorophenyl)-2-methylprop-2-enoic acid
CID 159204345
(E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid
CID 57435525
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
(E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 5399285
(E)-3-(4-fluorophenyl)-2-methylprop-2-enoate;triphenylstannanylium
CID 71530301
2-methylprop-2-enoyl 3-(4-fluorophenyl)-2-methylprop-2-enoate
CID 174495594
(2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoic acid
CID 21245106
(E,4E)-4-[(4-fluorophenyl)methylidene]-2-methylnon-2-enoic acid
CID 175798929
3-(4-acetylphenyl)-2-methylprop-2-enoic acid
CID 67022362
(E)-3-(4-iodophenyl)-2-methylprop-2-enoic acid
CID 6312944
1-[(Z)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid
CID 86782489

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid?
The IUPAC name of (E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid (CID 57435524) is (E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid.
What is the SMILES notation for (E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid?
The canonical SMILES for (E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid is C/C(=C\c1ccc(F)cc1)C(=O)C(=O)O.
What is the InChIKey of (E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid?
The InChIKey is ZCEUBBXWINVSTB-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H9FO3/c1-7(10(13)11(14)15)6-8-2-4-9(12)5-3-8/h2-6H,1H3,(H,14,15)/b7-6+.
What are the key properties of (E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid?
(E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid has a molecular weight of 208.19 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid is sourced from PubChem (CID 57435524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).