(E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

C21H19F3N2O2 — CID 19175521

IUPAC(E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O2/c1-2-3-12-28-17-10-8-15(9-11-17)13-16(14-25)20(27)26-19-7-5-4-6-18(19)21(22,23)24/h4-11,13H,2-3,12H2,1H3,(H,26,27)/b16-13+
InChIKeyUMMCYHSPMXGHCS-DTQAZKPQSA-N
MW388.39 g/mol
LogP5.43
Rot. Bonds7

About (E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

(E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 19175521) has the molecular formula C21H19F3N2O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is (E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID19175521
Molecular FormulaC21H19F3N2O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC Name(E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O2/c1-2-3-12-28-17-10-8-15(9-11-17)13-16(14-25)20(27)26-19-7-5-4-6-18(19)21(22,23)24/h4-11,13H,2-3,12H2,1H3,(H,26,27)/b16-13+
InChIKeyUMMCYHSPMXGHCS-DTQAZKPQSA-N
XLogP5.43
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.39
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(4-propoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19177181
2-[4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]acetic acid
CID 6307896
(E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 729037
2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide
CID 3645178
(E)-2-cyano-N-(2-methylphenyl)-3-(4-pentoxyphenyl)prop-2-enamide
CID 7966917
(E)-2-cyano-3-[4-(2-morpholin-4-ylethoxy)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 17379835
(Z)-2-cyano-3-(4-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005743
(E)-2-cyano-3-(2-propoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19206748
(E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 24505513
(E)-3-(4-butoxyphenyl)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 19175266
(E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 19174952
(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide
CID 2342496

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 19175521) is (E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is CCCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of (E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is UMMCYHSPMXGHCS-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H19F3N2O2/c1-2-3-12-28-17-10-8-15(9-11-17)13-16(14-25)20(27)26-19-7-5-4-6-18(19)21(22,23)24/h4-11,13H,2-3,12H2,1H3,(H,26,27)/b16-13+.
What are the key properties of (E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 388.39 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 19175521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).