methyl (E)-2-(4-methoxyanilino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate

C20H20F3NO3 — CID 11639482

IUPACmethyl (E)-2-(4-methoxyanilino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate
SMILESCOC(=O)C(C/C=C/c1ccccc1)(Nc1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C20H20F3NO3/c1-26-17-12-10-16(11-13-17)24-19(18(25)27-2,20(21,22)23)14-6-9-15-7-4-3-5-8-15/h3-13,24H,14H2,1-2H3/b9-6+
InChIKeyDUEOUCOOBGXWHX-RMKNXTFCSA-N
MW379.38 g/mol
LogP4.68
Rot. Bonds7

About methyl (E)-2-(4-methoxyanilino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate

methyl (E)-2-(4-methoxyanilino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate (PubChem CID 11639482) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is methyl (E)-2-(4-methoxyanilino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(4-methoxyanilino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate
PubChem CID11639482
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Namemethyl (E)-2-(4-methoxyanilino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate
SMILESCOC(=O)C(C/C=C/c1ccccc1)(Nc1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C20H20F3NO3/c1-26-17-12-10-16(11-13-17)24-19(18(25)27-2,20(21,22)23)14-6-9-15-7-4-3-5-8-15/h3-13,24H,14H2,1-2H3/b9-6+
InChIKeyDUEOUCOOBGXWHX-RMKNXTFCSA-N
XLogP4.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-methoxyanilino)-2-(trifluoromethyl)pent-4-enoate
CID 101266831
methyl (E,2S)-2-(N-ethyl-4-methoxyanilino)-2-(4-fluorophenyl)-5-phenylpent-4-enoate
CID 134949704
N'-(4-methoxyphenyl)-N-phenylpropanediamide
CID 15154641
dimethyl 2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 101398643
(Z)-2-methoxy-N-(4-methoxyphenyl)-3-phenylprop-2-enamide
CID 56968197
N-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyanilino)propan-2-yl]benzamide
CID 570257
dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 134887314
3,3,3-trifluoro-2,2-bis(4-methoxyanilino)-N-(4-methoxyphenyl)propanamide
CID 2380112
ethyl (E,2S)-2-amino-2-benzyl-5-(4-methoxyphenyl)pent-4-enoate
CID 146162567
N'-(benzylideneamino)-N-(4-methoxyphenyl)propanediamide
CID 5156637
(Z,2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-7-phenylhept-6-enamide
CID 98529487
(E)-1-(4-methoxyphenyl)-2-methylidene-5-phenylpent-4-en-1-one
CID 72722749

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(4-methoxyanilino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of methyl (E)-2-(4-methoxyanilino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate (CID 11639482) is methyl (E)-2-(4-methoxyanilino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for methyl (E)-2-(4-methoxyanilino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for methyl (E)-2-(4-methoxyanilino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate is COC(=O)C(C/C=C/c1ccccc1)(Nc1ccc(OC)cc1)C(F)(F)F.
What is the InChIKey of methyl (E)-2-(4-methoxyanilino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is DUEOUCOOBGXWHX-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-26-17-12-10-16(11-13-17)24-19(18(25)27-2,20(21,22)23)14-6-9-15-7-4-3-5-8-15/h3-13,24H,14H2,1-2H3/b9-6+.
What are the key properties of methyl (E)-2-(4-methoxyanilino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate?
methyl (E)-2-(4-methoxyanilino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 379.38 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(4-methoxyanilino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 11639482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).