5-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxybenzoic acid

C20H15F3N2O4 — CID 126157948

IUPAC5-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxybenzoic acid
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)O
InChIInChI=1S/C20H15F3N2O4/c1-2-29-17-7-6-12(9-16(17)19(27)28)8-13(11-24)18(26)25-15-5-3-4-14(10-15)20(21,22)23/h3-10H,2H2,1H3,(H,25,26)(H,27,28)/b13-8+
InChIKeyCTBUTSFUFXYUPF-MDWZMJQESA-N
MW404.34 g/mol
LogP4.35
Rot. Bonds6

About 5-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxybenzoic acid

5-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxybenzoic acid (PubChem CID 126157948) has the molecular formula C20H15F3N2O4 and a molecular weight of 404.34 g/mol. Its IUPAC name is 5-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxybenzoic acid.

Molecular Properties

Compound Name5-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxybenzoic acid
PubChem CID126157948
Molecular FormulaC20H15F3N2O4
Molecular Weight404.34 g/mol
Exact Mass404.10
IUPAC Name5-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxybenzoic acid
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)O
InChIInChI=1S/C20H15F3N2O4/c1-2-29-17-7-6-12(9-16(17)19(27)28)8-13(11-24)18(26)25-15-5-3-4-14(10-15)20(21,22)23/h3-10H,2H2,1H3,(H,25,26)(H,27,28)/b13-8+
InChIKeyCTBUTSFUFXYUPF-MDWZMJQESA-N
XLogP4.35
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-phenylmethoxybenzoic acid
CID 1278488
(Z)-2-cyano-3-(4-methoxy-3-methylphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 124652758
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2130619
2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid
CID 126056535
4-[[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6292391
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
3-(2-bromo-5-ethoxy-4-propoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3681525
(E)-3-[3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126046591
2-cyano-3-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 3504215
(Z)-3-(3-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1268582
3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 4006884
3-[[3-[4-(carboxymethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4557211

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxybenzoic acid?
The IUPAC name of 5-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxybenzoic acid (CID 126157948) is 5-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxybenzoic acid.
What is the SMILES notation for 5-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxybenzoic acid?
The canonical SMILES for 5-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxybenzoic acid is CCOc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)O.
What is the InChIKey of 5-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxybenzoic acid?
The InChIKey is CTBUTSFUFXYUPF-MDWZMJQESA-N. The full InChI is InChI=1S/C20H15F3N2O4/c1-2-29-17-7-6-12(9-16(17)19(27)28)8-13(11-24)18(26)25-15-5-3-4-14(10-15)20(21,22)23/h3-10H,2H2,1H3,(H,25,26)(H,27,28)/b13-8+.
What are the key properties of 5-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxybenzoic acid?
5-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxybenzoic acid has a molecular weight of 404.34 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxybenzoic acid is sourced from PubChem (CID 126157948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).