prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]prop-2-enoate

C23H19F3N2O5 — CID 43012176

IUPACprop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]prop-2-enoate
SMILESC=CCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C23H19F3N2O5/c1-3-9-32-22(30)16(13-27)10-15-7-8-19(20(11-15)31-2)33-14-21(29)28-18-6-4-5-17(12-18)23(24,25)26/h3-8,10-12H,1,9,14H2,2H3,(H,28,29)/b16-10+
InChIKeyRHPGCNOFGXNEHI-MHWRWJLKSA-N
MW460.41 g/mol
LogP4.37
Rot. Bonds9

About prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]prop-2-enoate

prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]prop-2-enoate (PubChem CID 43012176) has the molecular formula C23H19F3N2O5 and a molecular weight of 460.41 g/mol. Its IUPAC name is prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]prop-2-enoate
PubChem CID43012176
Molecular FormulaC23H19F3N2O5
Molecular Weight460.41 g/mol
Exact Mass460.12
IUPAC Nameprop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]prop-2-enoate
SMILESC=CCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C23H19F3N2O5/c1-3-9-32-22(30)16(13-27)10-15-7-8-19(20(11-15)31-2)33-14-21(29)28-18-6-4-5-17(12-18)23(24,25)26/h3-8,10-12H,1,9,14H2,2H3,(H,28,29)/b16-10+
InChIKeyRHPGCNOFGXNEHI-MHWRWJLKSA-N
XLogP4.37
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate
CID 43012175
(E)-2-cyano-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126388229
2-[4-[(E)-2-cyano-2-pyridin-2-ylethenyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18532266
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2130619
2-[4-(hydroxyiminomethyl)-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 57365585
ethyl 2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate
CID 1110154
methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate
CID 17388997
(Z)-2-cyano-3-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126050808
4-[[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6292391
(E)-3-[3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126046591
(E)-3-[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126055165
2-cyano-3-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 3504215

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]prop-2-enoate?
The IUPAC name of prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]prop-2-enoate (CID 43012176) is prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]prop-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]prop-2-enoate?
The canonical SMILES for prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]prop-2-enoate is C=CCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1.
What is the InChIKey of prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]prop-2-enoate?
The InChIKey is RHPGCNOFGXNEHI-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H19F3N2O5/c1-3-9-32-22(30)16(13-27)10-15-7-8-19(20(11-15)31-2)33-14-21(29)28-18-6-4-5-17(12-18)23(24,25)26/h3-8,10-12H,1,9,14H2,2H3,(H,28,29)/b16-10+.
What are the key properties of prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]prop-2-enoate?
prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]prop-2-enoate has a molecular weight of 460.41 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 43012176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).