(Z)-4-amino-3-(4-fluoro-2-methylphenyl)-4-oxobut-2-enoic acid

C11H10FNO3 — CID 172864305

IUPAC(Z)-4-amino-3-(4-fluoro-2-methylphenyl)-4-oxobut-2-enoic acid
SMILESCc1cc(F)ccc1/C(=C/C(=O)O)C(N)=O
InChIInChI=1S/C11H10FNO3/c1-6-4-7(12)2-3-8(6)9(11(13)16)5-10(14)15/h2-5H,1H3,(H2,13,16)(H,14,15)/b9-5-
InChIKeyZTVXJCUPLQIWAK-UITAMQMPSA-N
MW223.20 g/mol
LogP1.09
Rot. Bonds3

About (Z)-4-amino-3-(4-fluoro-2-methylphenyl)-4-oxobut-2-enoic acid

(Z)-4-amino-3-(4-fluoro-2-methylphenyl)-4-oxobut-2-enoic acid (PubChem CID 172864305) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is (Z)-4-amino-3-(4-fluoro-2-methylphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-amino-3-(4-fluoro-2-methylphenyl)-4-oxobut-2-enoic acid
PubChem CID172864305
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name(Z)-4-amino-3-(4-fluoro-2-methylphenyl)-4-oxobut-2-enoic acid
SMILESCc1cc(F)ccc1/C(=C/C(=O)O)C(N)=O
InChIInChI=1S/C11H10FNO3/c1-6-4-7(12)2-3-8(6)9(11(13)16)5-10(14)15/h2-5H,1H3,(H2,13,16)(H,14,15)/b9-5-
InChIKeyZTVXJCUPLQIWAK-UITAMQMPSA-N
XLogP1.09
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.09
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

1-(4-fluoro-2-methylphenyl)ethanone
CID 3494772
3-amino-1-(4-fluoro-2-methylphenyl)-2-methylbutan-1-one
CID 116612404
4-fluoro-N,N,2-trimethylbenzamide
CID 115745346
(4-fluoro-2-methylphenyl)-(2,4,5-trimethylphenyl)methanone
CID 81273528
2-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-1-one
CID 116549116
(4-fluoro-2-methylphenyl)-(4-methylphenyl)methanone
CID 12739979
2-amino-1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutan-1-one
CID 116611598
(Z)-2-(2,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952415
N-(4-carbamoylphenyl)-4-fluoro-2-methylbenzamide
CID 115745097
(Z)-2-(2,4-dimethylphenyl)-3-(4-fluorophenyl)prop-2-enoic acid
CID 83955660
1-(4-fluoro-2-methylphenyl)butane-1,3-dione
CID 55262326
(2R)-4-amino-2-[(4-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid
CID 107821566

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-3-(4-fluoro-2-methylphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-amino-3-(4-fluoro-2-methylphenyl)-4-oxobut-2-enoic acid (CID 172864305) is (Z)-4-amino-3-(4-fluoro-2-methylphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-amino-3-(4-fluoro-2-methylphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-amino-3-(4-fluoro-2-methylphenyl)-4-oxobut-2-enoic acid is Cc1cc(F)ccc1/C(=C/C(=O)O)C(N)=O.
What is the InChIKey of (Z)-4-amino-3-(4-fluoro-2-methylphenyl)-4-oxobut-2-enoic acid?
The InChIKey is ZTVXJCUPLQIWAK-UITAMQMPSA-N. The full InChI is InChI=1S/C11H10FNO3/c1-6-4-7(12)2-3-8(6)9(11(13)16)5-10(14)15/h2-5H,1H3,(H2,13,16)(H,14,15)/b9-5-.
What are the key properties of (Z)-4-amino-3-(4-fluoro-2-methylphenyl)-4-oxobut-2-enoic acid?
(Z)-4-amino-3-(4-fluoro-2-methylphenyl)-4-oxobut-2-enoic acid has a molecular weight of 223.20 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-3-(4-fluoro-2-methylphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 172864305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).