2-[4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]acetic acid

C19H13F3N2O4 — CID 6307896

IUPAC2-[4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]acetic acid
SMILESN#C/C(=C\c1ccc(OCC(=O)O)cc1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H13F3N2O4/c20-19(21,22)15-3-1-2-4-16(15)24-18(27)13(10-23)9-12-5-7-14(8-6-12)28-11-17(25)26/h1-9H,11H2,(H,24,27)(H,25,26)/b13-9+
InChIKeyYCIDLIFGPDMOLJ-UKTHLTGXSA-N
MW390.32 g/mol
LogP3.71
Rot. Bonds6

About 2-[4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]acetic acid

2-[4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]acetic acid (PubChem CID 6307896) has the molecular formula C19H13F3N2O4 and a molecular weight of 390.32 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]acetic acid
PubChem CID6307896
Molecular FormulaC19H13F3N2O4
Molecular Weight390.32 g/mol
Exact Mass390.08
IUPAC Name2-[4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]acetic acid
SMILESN#C/C(=C\c1ccc(OCC(=O)O)cc1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H13F3N2O4/c20-19(21,22)15-3-1-2-4-16(15)24-18(27)13(10-23)9-12-5-7-14(8-6-12)28-11-17(25)26/h1-9H,11H2,(H,24,27)(H,25,26)/b13-9+
InChIKeyYCIDLIFGPDMOLJ-UKTHLTGXSA-N
XLogP3.71
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 53.71
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

(E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19175521
(E)-2-cyano-3-(4-propoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19177181
(E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 729037
(Z)-2-cyano-3-(4-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005743
(E)-2-cyano-3-[4-(2-morpholin-4-ylethoxy)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 17379835
2-[4-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1274782
(E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 24505513
(E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 19174952
2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 2875550
(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 55578568
(E)-2-cyano-3-(1-phenylpyrazol-4-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 27395232
(E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 99905060

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]acetic acid (CID 6307896) is 2-[4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]acetic acid is N#C/C(=C\c1ccc(OCC(=O)O)cc1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]acetic acid?
The InChIKey is YCIDLIFGPDMOLJ-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H13F3N2O4/c20-19(21,22)15-3-1-2-4-16(15)24-18(27)13(10-23)9-12-5-7-14(8-6-12)28-11-17(25)26/h1-9H,11H2,(H,24,27)(H,25,26)/b13-9+.
What are the key properties of 2-[4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]acetic acid?
2-[4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]acetic acid has a molecular weight of 390.32 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 6307896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).