Q27159283

[object Object]
NameMethyl-3,4-dimethoxycinnamate
WikidataQ27159283
Mol. formulaC12H14O4
CAS registry number-
Mol. weight222.2376

Representations

Temporary LOTUS idLTS0229463
NameMethyl-3,4-dimethoxycinnamate
Canonical SMILESCOC(=O)/C=C/c1ccc(OC)c(OC)c1
2D SMILESCOC(=O)C=Cc1ccc(OC)c(OC)c1
IUPAC namemethyl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
InChIInChI=1S/C12H14O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h4-8H,1-3H3/b7-5+
InChIKeyJXRYDOZRPYFBKO-FNORWQNLSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1

Organism taxonomy


KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Asteraceae  Solidago  Solidago altissima 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Sideritis  Sideritis lotsyi Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Sideritis  Sideritis marmorea Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Plantaginaceae  Aragoa  Aragoa lucidula Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Scorzonera  Scorzonera hispanica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsPhenylpropanoids (C6-C3)Cinnamic acids and derivatives

Molecular Properties

Total atom number30
Heavy atom number16
Bond count16
Number of carbons12
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.01
Alogp2.12
Alogp24.5
Apol 33.6631
Bpol 22.0109
EccentricConnectivityIndexDescriptor 238
FmfDescriptor 0.375
Fsp3 0.25
FragmentComplexityDescriptor 660.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber488
Xlogp 1.792
ZagrebIndex 72
TopoPSA 44.76