Q105125333

[object Object]
Name(2e)-3-phenylprop-2-en-1-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate
WikidataQ105125333
Mol. formulaC18H16O3
CAS registry number-
Mol. weight280.3185

Representations

Temporary LOTUS idLTS0268371
Name(2e)-3-phenylprop-2-en-1-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate
Canonical SMILESO=C(/C=C/c1ccc(O)cc1)OC/C=C/c1ccccc1
2D SMILESO=C(C=Cc1ccc(O)cc1)OCC=Cc1ccccc1
IUPAC name(2E)-3-phenylprop-2-en-1-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
InChIInChI=1S/C18H16O3/c19-17-11-8-16(9-12-17)10-13-18(20)21-14-4-7-15-5-2-1-3-6-15/h1-13,19H,14H2/b7-4+,13-10+
InChIKeyJDBSEUVQZVQSCN-NJPWYCGFSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(CC=Cc1ccccc1)CC=Cc2ccccc2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Salicaceae  Populus  Populus balsamifera Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Salicaceae  Populus  Populus tremuloides Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Salicaceae  Populus  Populus alba 
Ref:

Chemical ontology


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

Molecular Properties

Total atom number37
Heavy atom number21
Bond count22
Number of carbons18
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.01
Alogp3.94
Alogp215.5
Apol 44.7547
Bpol 20.3653
EccentricConnectivityIndexDescriptor 511
FmfDescriptor 0.9048
Fsp3 0.0556
FragmentComplexityDescriptor 1024.03
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 0
WienerPathNumber1226
Xlogp 4.136
ZagrebIndex 98
TopoPSA 46.53