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

C11H8ClFN2O4 — CID 109374324

IUPAC(E)-4-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C11H8ClFN2O4/c12-6-1-2-8(7(13)5-6)14-11(19)15-9(16)3-4-10(17)18/h1-5H,(H,17,18)(H2,14,15,16,19)/b4-3+
InChIKeyFLFOHEUJXMRGAX-ONEGZZNKSA-N
MW286.65 g/mol
LogP1.77
Rot. Bonds3

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

(E)-4-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 109374324) has the molecular formula C11H8ClFN2O4 and a molecular weight of 286.65 g/mol. Its IUPAC name is (E)-4-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid
PubChem CID109374324
Molecular FormulaC11H8ClFN2O4
Molecular Weight286.65 g/mol
Exact Mass286.02
IUPAC Name(E)-4-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C11H8ClFN2O4/c12-6-1-2-8(7(13)5-6)14-11(19)15-9(16)3-4-10(17)18/h1-5H,(H,17,18)(H2,14,15,16,19)/b4-3+
InChIKeyFLFOHEUJXMRGAX-ONEGZZNKSA-N
XLogP1.77
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.65
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[(2,4-difluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 28746433
4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 76946175
4-[(4-bromo-3-fluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 77069396
2-[[2-[(4-chloro-2-fluorophenyl)carbamoylamino]acetyl]amino]acetic acid
CID 61471205
(Z)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoic acid
CID 18877712
N-(4-chloro-2-fluorophenyl)acetamide;hydrochloride
CID 142696618
3-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64701850
(E)-4-(5-chloro-2-methylanilino)-4-oxobut-2-enoic acid
CID 710513
(E)-4-(2-fluoro-4-fluorosulfonylanilino)-4-oxobut-2-enoic acid
CID 5369227
2-[(4-chloro-2-fluorophenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 63113787
2-[carboxymethyl-[(4-chloro-2-fluorophenyl)carbamoyl]amino]acetic acid
CID 63645802
N-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)prop-2-enamide
CID 4181979

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid (CID 109374324) is (E)-4-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NC(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of (E)-4-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is FLFOHEUJXMRGAX-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H8ClFN2O4/c12-6-1-2-8(7(13)5-6)14-11(19)15-9(16)3-4-10(17)18/h1-5H,(H,17,18)(H2,14,15,16,19)/b4-3+.
What are the key properties of (E)-4-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid?
(E)-4-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 286.65 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 109374324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).