(E)-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid

C12H12FNO3 — CID 11736527

IUPAC(E)-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C12H12FNO3/c13-10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-6H,7-8H2,(H,14,15)(H,16,17)/b6-5+
InChIKeyWUYOJGIZPBESMP-AATRIKPKSA-N
MW237.23 g/mol
LogP1.13
Rot. Bonds5

About (E)-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid

(E)-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 11736527) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is (E)-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid
PubChem CID11736527
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name(E)-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C12H12FNO3/c13-10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-6H,7-8H2,(H,14,15)(H,16,17)/b6-5+
InChIKeyWUYOJGIZPBESMP-AATRIKPKSA-N
XLogP1.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Phenethylmaleamic acid
CID 1551727
(2E)-4-(benzylamino)-4-oxobut-2-enoic acid
CID 716464
(2E)-4-[(3,3-diphenylpropyl)amino]-4-oxobut-2-enoic acid
CID 1865153
(Z)-4-(benzylamino)-2-hydroxy-4-oxo-but-2-enoic acid
CID 54677565
(Z)-4-[(3-fluoro-4-methyl-phenyl)methylamino]-2-hydroxy-4-oxo-but-2-enoic acid
CID 54730623
N-Benzylmaleamic acid
CID 1549764
(2E)-4-[(4-methylbenzyl)amino]-4-oxobut-2-enoic acid
CID 711934
4-{[2-(3-Chlorophenyl)ethyl]amino}-4-oxo-2-butenoic acid
CID 2169847
4-[(4-Chlorophenethyl)amino]-4-oxobut-2-enoic acid
CID 6148558
3-(4-Fluoro-benzylcarbamoyl)-2-hydroxy-acrylic acid
CID 54689366
(E)-4-[4-[[4-(aminomethyl)phenyl]methylamino]butyl-hydroxyamino]-4-oxobut-2-enoic acid
CID 71734037
3-(Benzyl(methyl)carbamoyl)prop-2-enoic acid
CID 5934581

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid (CID 11736527) is (E)-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NCCc1ccc(F)cc1.
What is the InChIKey of (E)-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is WUYOJGIZPBESMP-AATRIKPKSA-N. The full InChI is InChI=1S/C12H12FNO3/c13-10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-6H,7-8H2,(H,14,15)(H,16,17)/b6-5+.
What are the key properties of (E)-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid?
(E)-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 237.23 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 11736527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).