ethyl 2-[2-[2-cyano-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetate

C21H16F3NO4 — CID 2821204

IUPACethyl 2-[2-[2-cyano-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1C=C(C#N)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3NO4/c1-2-28-19(26)13-29-18-9-4-3-6-14(18)10-16(12-25)20(27)15-7-5-8-17(11-15)21(22,23)24/h3-11H,2,13H2,1H3
InChIKeyCPCOWXXQENUKEJ-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.44
Rot. Bonds7

About ethyl 2-[2-[2-cyano-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetate

ethyl 2-[2-[2-cyano-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetate (PubChem CID 2821204) has the molecular formula C21H16F3NO4 and a molecular weight of 403.36 g/mol. Its IUPAC name is ethyl 2-[2-[2-cyano-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-cyano-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetate
PubChem CID2821204
Molecular FormulaC21H16F3NO4
Molecular Weight403.36 g/mol
Exact Mass403.10
IUPAC Nameethyl 2-[2-[2-cyano-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1C=C(C#N)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3NO4/c1-2-28-19(26)13-29-18-9-4-3-6-14(18)10-16(12-25)20(27)15-7-5-8-17(11-15)21(22,23)24/h3-11H,2,13H2,1H3
InChIKeyCPCOWXXQENUKEJ-UHFFFAOYSA-N
XLogP4.44
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 2-[2-[2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 3462367
ethyl 2-[2-[(Z)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate
CID 11947703
3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
CID 2820360
ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate
CID 59825201
(E)-2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 75407846
2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 71997113
2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6209414
methyl 2-[2-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate
CID 71669942
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
(E)-2-cyano-3-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126263051
(E)-2-cyano-3-[2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 17276616
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-cyano-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-[2-cyano-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetate (CID 2821204) is ethyl 2-[2-[2-cyano-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[2-cyano-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[2-cyano-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetate is CCOC(=O)COc1ccccc1C=C(C#N)C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[2-[2-cyano-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetate?
The InChIKey is CPCOWXXQENUKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO4/c1-2-28-19(26)13-29-18-9-4-3-6-14(18)10-16(12-25)20(27)15-7-5-8-17(11-15)21(22,23)24/h3-11H,2,13H2,1H3.
What are the key properties of ethyl 2-[2-[2-cyano-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetate?
ethyl 2-[2-[2-cyano-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetate has a molecular weight of 403.36 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-cyano-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 2821204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).