(E)-4-[4-methoxy-2-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid

C12H10F3NO4 — CID 60940535

IUPAC(E)-4-[4-methoxy-2-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(NC(=O)/C=C/C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO4/c1-20-7-2-3-9(8(6-7)12(13,14)15)16-10(17)4-5-11(18)19/h2-6H,1H3,(H,16,17)(H,18,19)/b5-4+
InChIKeyZQXKWFXKOPUSLQ-SNAWJCMRSA-N
MW289.21 g/mol
LogP2.29
Rot. Bonds4

About (E)-4-[4-methoxy-2-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid

(E)-4-[4-methoxy-2-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid (PubChem CID 60940535) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is (E)-4-[4-methoxy-2-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-methoxy-2-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
PubChem CID60940535
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Name(E)-4-[4-methoxy-2-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(NC(=O)/C=C/C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO4/c1-20-7-2-3-9(8(6-7)12(13,14)15)16-10(17)4-5-11(18)19/h2-6H,1H3,(H,16,17)(H,18,19)/b5-4+
InChIKeyZQXKWFXKOPUSLQ-SNAWJCMRSA-N
XLogP2.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]acetamide
CID 43697093
4-hydroxy-N-[4-methoxy-2-(trifluoromethyl)phenyl]butanamide
CID 79200697
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3744074
3-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 63679600
1-(2-methoxyethyl)-3-[4-methoxy-2-(trifluoromethyl)phenyl]urea
CID 47223994
methyl 2-[4-methoxy-2-(trifluoromethyl)anilino]propanoate
CID 66173707
N-[4-methoxy-2-(trifluoromethyl)phenyl]thiomorpholine-4-carboxamide
CID 51082771
4-(3,5-dimethoxyanilino)-4-oxobut-2-enoic acid
CID 4102199
N-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 63007077
5-amino-N-[4-methoxy-2-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 82013444
N-[4-phenoxy-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 166414376
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2,4-dimethoxyphenyl)urea
CID 108992212

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-methoxy-2-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-methoxy-2-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid (CID 60940535) is (E)-4-[4-methoxy-2-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-methoxy-2-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-methoxy-2-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid is COc1ccc(NC(=O)/C=C/C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of (E)-4-[4-methoxy-2-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is ZQXKWFXKOPUSLQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H10F3NO4/c1-20-7-2-3-9(8(6-7)12(13,14)15)16-10(17)4-5-11(18)19/h2-6H,1H3,(H,16,17)(H,18,19)/b5-4+.
What are the key properties of (E)-4-[4-methoxy-2-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid?
(E)-4-[4-methoxy-2-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 289.21 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-methoxy-2-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60940535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).