(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-phenoxyethyl)prop-2-enamide;2,2,2-trifluoroacetic acid

C24H24F3N3O5 — CID 66961666

IUPAC(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-phenoxyethyl)prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(/C=C/C(=O)NCCOc2ccccc2)ccc1-n1cnc(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N3O3.C2HF3O2/c1-17-15-25(16-24-17)20-10-8-18(14-21(20)27-2)9-11-22(26)23-12-13-28-19-6-4-3-5-7-19;3-2(4,5)1(6)7/h3-11,14-16H,12-13H2,1-2H3,(H,23,26);(H,6,7)/b11-9+;
InChIKeyLIBXJRVSRFLDBP-LBEJWNQZSA-N
MW491.47 g/mol
LogP4.03
Rot. Bonds8

About (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-phenoxyethyl)prop-2-enamide;2,2,2-trifluoroacetic acid

(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-phenoxyethyl)prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 66961666) has the molecular formula C24H24F3N3O5 and a molecular weight of 491.47 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-phenoxyethyl)prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-phenoxyethyl)prop-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID66961666
Molecular FormulaC24H24F3N3O5
Molecular Weight491.47 g/mol
Exact Mass491.17
IUPAC Name(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-phenoxyethyl)prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(/C=C/C(=O)NCCOc2ccccc2)ccc1-n1cnc(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N3O3.C2HF3O2/c1-17-15-25(16-24-17)20-10-8-18(14-21(20)27-2)9-11-22(26)23-12-13-28-19-6-4-3-5-7-19;3-2(4,5)1(6)7/h3-11,14-16H,12-13H2,1-2H3,(H,23,26);(H,6,7)/b11-9+;
InChIKeyLIBXJRVSRFLDBP-LBEJWNQZSA-N
XLogP4.03
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-fluorophenoxy)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 66961577
N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 66960853
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 142686276
N-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide;2,2,2-trifluoroacetic acid
CID 66961565
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
(E)-N-(3-hydroxy-3-methyl-1-phenylbutan-2-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 59170803
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 66960110
(1R,2S)-1-[[(E)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylbut-3-enyl]amino]-2,3-dihydro-1H-inden-2-ol;2,2,2-trifluoroacetic acid
CID 87216048
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
3-(4-ethoxy-3-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 102603120
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-(2-morpholin-4-yl-1-phenylethyl)prop-2-enamide;2,2,2-trifluoroacetic acid
CID 66960801
5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid
CID 66960189

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-phenoxyethyl)prop-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-phenoxyethyl)prop-2-enamide;2,2,2-trifluoroacetic acid (CID 66961666) is (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-phenoxyethyl)prop-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-phenoxyethyl)prop-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-phenoxyethyl)prop-2-enamide;2,2,2-trifluoroacetic acid is COc1cc(/C=C/C(=O)NCCOc2ccccc2)ccc1-n1cnc(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-phenoxyethyl)prop-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is LIBXJRVSRFLDBP-LBEJWNQZSA-N. The full InChI is InChI=1S/C22H23N3O3.C2HF3O2/c1-17-15-25(16-24-17)20-10-8-18(14-21(20)27-2)9-11-22(26)23-12-13-28-19-6-4-3-5-7-19;3-2(4,5)1(6)7/h3-11,14-16H,12-13H2,1-2H3,(H,23,26);(H,6,7)/b11-9+;.
What are the key properties of (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-phenoxyethyl)prop-2-enamide;2,2,2-trifluoroacetic acid?
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-phenoxyethyl)prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 491.47 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-phenoxyethyl)prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66961666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).