2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid

C21H16ClF3N2O5 — CID 126056535

IUPAC2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C21H16ClF3N2O5/c1-2-31-17-8-12(7-16(22)19(17)32-11-18(28)29)6-13(10-26)20(30)27-15-5-3-4-14(9-15)21(23,24)25/h3-9H,2,11H2,1H3,(H,27,30)(H,28,29)/b13-6+
InChIKeyZALYXTAFDGZUED-AWNIVKPZSA-N
MW468.82 g/mol
LogP4.77
Rot. Bonds8

About 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid

2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid (PubChem CID 126056535) has the molecular formula C21H16ClF3N2O5 and a molecular weight of 468.82 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid
PubChem CID126056535
Molecular FormulaC21H16ClF3N2O5
Molecular Weight468.82 g/mol
Exact Mass468.07
IUPAC Name2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C21H16ClF3N2O5/c1-2-31-17-8-12(7-16(22)19(17)32-11-18(28)29)6-13(10-26)20(30)27-15-5-3-4-14(9-15)21(23,24)25/h3-9H,2,11H2,1H3,(H,27,30)(H,28,29)/b13-6+
InChIKeyZALYXTAFDGZUED-AWNIVKPZSA-N
XLogP4.77
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.82
LogP ≤ 54.77
H-Bond Donors ≤ 52
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

(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126232200
methyl 2-[4-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126243529
(E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126256554
2-[2-chloro-4-[(E)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetic acid
CID 1269354
5-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxybenzoic acid
CID 126157948
(E)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126063883
2-[4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid
CID 126079535
3-[[(Z)-3-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 124550113
(E)-2-cyano-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126054578
(E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126267667
(Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126250202
3-[[3-[4-(carboxymethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4557211

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid (CID 126056535) is 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid is CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(Cl)c1OCC(=O)O.
What is the InChIKey of 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid?
The InChIKey is ZALYXTAFDGZUED-AWNIVKPZSA-N. The full InChI is InChI=1S/C21H16ClF3N2O5/c1-2-31-17-8-12(7-16(22)19(17)32-11-18(28)29)6-13(10-26)20(30)27-15-5-3-4-14(9-15)21(23,24)25/h3-9H,2,11H2,1H3,(H,27,30)(H,28,29)/b13-6+.
What are the key properties of 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid?
2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid has a molecular weight of 468.82 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 126056535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).