(2E)-3-({[2-(3,4-Dimethoxyphenyl)Ethyl]Amino}Methyl)-4-[(2-Hydroxybenzyl)Oxy]-4-Oxo-2-Butenoic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C22H25NO7
IUPAC Name (e)-3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-4-[(2-hydroxyphenyl)methoxy]-4-oxo-but-2-enoic acid
Molecular Mass 415.436 g·mol−1
Heat of Formation -1012.7 ± 16.7 kJ·mol−1
Dipole Moment 2.12 ± 1.08 D
Volume 493.57 Å 3
Surface Area 355.65 Å 2
HOMO Energy -8.19 ± 0.55 eV
LUMO Energy -1.00 ± eV
Point Group Symmetry C1
Synonyms
  • (3,4-dimethoxyphenethylaminomethyl)-2-hydroxybenzyl alcohol fumarate
  • (e)-3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-4-(2-hydroxybenzyl)oxy-4-keto-but-2-enoic acid
  • (e)-3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-4-[(2-hydroxyphenyl)methoxy]-4-oxo-but-2-enoic acid
  • (e)-3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-4-[(2-hydroxyphenyl)methoxy]-4-oxobut-2-enoic acid
  • benzenemethanol, alpha-(((2-(3,4-dimethoxyphenyl)ethyl)amino)methyl)-2-hydroxy-, (-)-, (e)-2-butenedioate (2:1) (salt)
  • ta 078
  • ta-078
CAS Number(s)
  • 85915-86-2
InChIKey IGSWJKUKCNMFDT-SFQUDFHCSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N