4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobut-2-enoic acid

C12H10ClFN2O4 — CID 76946175

IUPAC4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NC(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H10ClFN2O4/c13-8-5-7(1-2-9(8)14)6-15-12(20)16-10(17)3-4-11(18)19/h1-5H,6H2,(H,18,19)(H2,15,16,17,20)
InChIKeyGAUKAJFNXULZFX-UHFFFAOYSA-N
MW300.67 g/mol
LogP1.45
Rot. Bonds4

About 4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobut-2-enoic acid

4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 76946175) has the molecular formula C12H10ClFN2O4 and a molecular weight of 300.67 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobut-2-enoic acid
PubChem CID76946175
Molecular FormulaC12H10ClFN2O4
Molecular Weight300.67 g/mol
Exact Mass300.03
IUPAC Name4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NC(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H10ClFN2O4/c13-8-5-7(1-2-9(8)14)6-15-12(20)16-10(17)3-4-11(18)19/h1-5H,6H2,(H,18,19)(H2,15,16,17,20)
InChIKeyGAUKAJFNXULZFX-UHFFFAOYSA-N
XLogP1.45
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.67
LogP ≤ 51.45
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

1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
N-[(3-chloro-4-fluorophenyl)methyl]-2-oxoacetamide
CID 115166258
1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618757
N-[(3-chloro-4-fluorophenyl)methyl]benzamide
CID 62721837
1-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 62531746
(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62533440
N'-[(3-chloro-4-fluorophenyl)methyl]oxamide
CID 115191859
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]butanamide
CID 62538443
1-(4-aminophenyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea
CID 62532764
(2S)-4-amino-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63717193
(E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 711811
2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 62533110

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobut-2-enoic acid (CID 76946175) is 4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)NC(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is GAUKAJFNXULZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O4/c13-8-5-7(1-2-9(8)14)6-15-12(20)16-10(17)3-4-11(18)19/h1-5H,6H2,(H,18,19)(H2,15,16,17,20).
What are the key properties of 4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 300.67 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76946175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).