(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide

C21H20F3NO4 — CID 8865392

IUPAC(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCCOc1ccc(/C=C(\C(C)=O)C(=O)Nc2ccccc2C(F)(F)F)cc1OC
InChIInChI=1S/C21H20F3NO4/c1-4-29-18-10-9-14(12-19(18)28-3)11-15(13(2)26)20(27)25-17-8-6-5-7-16(17)21(22,23)24/h5-12H,4H2,1-3H3,(H,25,27)/b15-11+
InChIKeyDNXSAMSQSHOPKL-RVDMUPIBSA-N
MW407.39 g/mol
LogP4.72
Rot. Bonds7

About (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide

(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide (PubChem CID 8865392) has the molecular formula C21H20F3NO4 and a molecular weight of 407.39 g/mol. Its IUPAC name is (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
PubChem CID8865392
Molecular FormulaC21H20F3NO4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCCOc1ccc(/C=C(\C(C)=O)C(=O)Nc2ccccc2C(F)(F)F)cc1OC
InChIInChI=1S/C21H20F3NO4/c1-4-29-18-10-9-14(12-19(18)28-3)11-15(13(2)26)20(27)25-17-8-6-5-7-16(17)21(22,23)24/h5-12H,4H2,1-3H3,(H,25,27)/b15-11+
InChIKeyDNXSAMSQSHOPKL-RVDMUPIBSA-N
XLogP4.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
CID 8865341
2-(2-ethoxy-4-formylphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7820624
N,N'-bis(2-fluorophenyl)-2-[(3-methoxy-4-propoxyphenyl)methylidene]propanediamide
CID 27131162
(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
CID 8865538
(2E)-3-oxo-2-(thiophen-3-ylmethylidene)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 8865458
[4-[(Z)-2-acetamido-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 2272784
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126165010
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-ethyloxamide
CID 126175427
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806
N-(2-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5073679
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 19172833
3-(4-methoxy-3-methylphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 5083479

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide (CID 8865392) is (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide is CCOc1ccc(/C=C(\C(C)=O)C(=O)Nc2ccccc2C(F)(F)F)cc1OC.
What is the InChIKey of (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide?
The InChIKey is DNXSAMSQSHOPKL-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H20F3NO4/c1-4-29-18-10-9-14(12-19(18)28-3)11-15(13(2)26)20(27)25-17-8-6-5-7-16(17)21(22,23)24/h5-12H,4H2,1-3H3,(H,25,27)/b15-11+.
What are the key properties of (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide?
(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide has a molecular weight of 407.39 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 8865392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).