Q105378642

[object Object]
Name(5e)-1,7-bis(4-hydroxyphenyl)hept-5-en-3-one
WikidataQ105378642
Mol. formulaC19H20O3
CAS registry number-
Mol. weight296.361

Representations

Temporary LOTUS idLTS0090432
Name(5e)-1,7-bis(4-hydroxyphenyl)hept-5-en-3-one
Canonical SMILESO=C(C/C=C/Cc1ccc(O)cc1)CCc1ccc(O)cc1
2D SMILESO=C(CC=CCc1ccc(O)cc1)CCc1ccc(O)cc1
IUPAC name(5E)-1,7-bis(4-hydroxyphenyl)hept-5-en-3-one
InChIInChI=1S/C19H20O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1-2,5-6,8-9,11-14,21-22H,3-4,7,10H2/b2-1+
InChIKeyZKPVOVWRYJTYRF-OWOJBTEDSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc(cc1)CC=CCCCCc2ccccc2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Betulaceae  Alnus  Alnus firma Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsDiarylheptanoidsLinear diarylheptanoids

Molecular Properties

Total atom number42
Heavy atom number22
Bond count23
Number of carbons19
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.02
Alogp4
Alogp216
Apol 49.1819
Bpol 22.8221
EccentricConnectivityIndexDescriptor 565
FmfDescriptor 0.8636
Fsp3 0.2105
FragmentComplexityDescriptor 1387.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1404
Xlogp 3.769
ZagrebIndex 104
TopoPSA 57.53