(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide

C21H19F3N2O4 — CID 60575311

IUPAC(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(C)cc2OCC(F)(F)F)ccc1OCC#N
InChIInChI=1S/C21H19F3N2O4/c1-14-3-6-16(18(11-14)30-13-21(22,23)24)26-20(27)8-5-15-4-7-17(29-10-9-25)19(12-15)28-2/h3-8,11-12H,10,13H2,1-2H3,(H,26,27)/b8-5+
InChIKeyACIOYUCADQYQBS-VMPITWQZSA-N
MW420.39 g/mol
LogP4.50
Rot. Bonds8

About (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide

(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide (PubChem CID 60575311) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
PubChem CID60575311
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(C)cc2OCC(F)(F)F)ccc1OCC#N
InChIInChI=1S/C21H19F3N2O4/c1-14-3-6-16(18(11-14)30-13-21(22,23)24)26-20(27)8-5-15-4-7-17(29-10-9-25)19(12-15)28-2/h3-8,11-12H,10,13H2,1-2H3,(H,26,27)/b8-5+
InChIKeyACIOYUCADQYQBS-VMPITWQZSA-N
XLogP4.50
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-fluoro-4-methylphenyl)prop-2-enamide
CID 26683538
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9495594
(E)-3-(4-fluorophenyl)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 60575425
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 7958706
N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-3-phenylprop-2-enamide
CID 76869273
(E)-N-(2-bromophenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26536920
[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186767
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 7959290
(E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 55711743
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 26694298
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 6213032
N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4798363

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide (CID 60575311) is (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(C)cc2OCC(F)(F)F)ccc1OCC#N.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide?
The InChIKey is ACIOYUCADQYQBS-VMPITWQZSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-14-3-6-16(18(11-14)30-13-21(22,23)24)26-20(27)8-5-15-4-7-17(29-10-9-25)19(12-15)28-2/h3-8,11-12H,10,13H2,1-2H3,(H,26,27)/b8-5+.
What are the key properties of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide?
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide has a molecular weight of 420.39 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 60575311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).